4-(3,4-Dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide supplier

Name
1-Benzyl-3-piperidineacetonitrile
EINECS
CAS No. 5562-20-9
Density 1.45 g/cm³
Solubility
Melting Point
Formula C₁₉H₁₉N₃O₃S₂
Boiling Point
Molecular Weight 401.50
Flash Point
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide;
PSA 27.03000
LogP 2.75018

4-(3,4-Dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide Specification

The 4-(3,4-Dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide, with the CAS registry number 5562-20-9, is also known as ZINC0265385. This chemical's molecular formula is C₁₉H₁₉N₃O₃S₂ and molecular weight is 401.50. What's more, its systematic name is 4-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide.

Physical properties of 4-(3,4-Dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide are: (1)ACD/LogP: 2.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.25; (4)ACD/LogD (pH 7.4): 2.25; (5)ACD/BCF (pH 5.5): 29.85; (6)ACD/BCF (pH 7.4): 30.02; (7)ACD/KOC (pH 5.5): 394.26; (8)ACD/KOC (pH 7.4): 396.54; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 103.73 Å²; (13)Index of Refraction: 1.712; (14)Molar Refractivity: 108.39 cm³; (15)Molar Volume: 276.5 cm³; (16)Polarizability: 42.97×10^-24cm³; (17)Surface Tension: 62.8 dyne/cm; (18)Density: 1.45 g/cm³.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CN(CC2=CC=CC=C21)S(=O)(=O)C3=CC=C(C=C3)C(=O)NC4=NCCS4
(2)InChI: InChI=1S/C19H19N3O3S2/c23-18(21-19-20-10-12-26-19)15-5-7-17(8-6-15)27(24,25)22-11-9-14-3-1-2-4-16(14)13-22/h1-8H,9-13H2,(H,20,21,23)
(3)InChIKey: CPBZXAOGOISBKS-UHFFFAOYSA-N

Product Name

1-Benzyl-3-piperidineacetonitrile

4-(3,4-Dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide Specification

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