N-(5-chloro-2-morpholin-4-ylphenyl)-2-{[1-(2-methoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide 5395-49-3

Details:

Identification and Related Records
【Name】
N-(5-chloro-2-morpholin-4-ylphenyl)-2-{[1-(2-methoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide
【CAS Registry number】
5395-49-3
【Synonyms】
T0508-7674
NSC3309
MLS001172603
MolPort-004-251-522
NSC-3309
SMR000591051
【Molecular Formula】
C20H21ClN6O3S (Products with the same molecular formula)
【Molecular Weight】
460.9371
【Inchi】
InChI=1/C20H21ClN6O3S/c1-29-18-5-3-2-4-17(18)27-20(23-24-25-27)31-13-19(28)22-15-12-14(21)6-7-16(15)26-8-10-30-11-9-26/h2-7,12H,8-11,13H2,1H3,(H,22,28)
【Canonical SMILES】
CCOC1=CC=CC=C1C=NNC2=NC3=CC=CC=C3O2
【Isomers smiles】
CCOC1=CC=CC=C1/C=N/NC2=NC3=CC=CC=C3O2
【MOL File】
5395-49-3.mol
Chemical and Physical Properties
【Density】
1.46g/cm3
【Boiling Point】
445.3°Cat760mmHg
【Refractive Index】
1.693
【Flash Point】
223.1°C
【Computed Properties】
Molecular Weight:281.3092 [g/mol]
Molecular Formula:C16H15N3O2
XLogP3-AA:4.1
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:5
Tautomer Count:2
Exact Mass:281.116427
MonoIsotopic Mass:281.116427
Topological Polar Surface Area:59.6
Heavy Atom Count:21
Formal Charge:0
Complexity:350
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:3
Effective Rotor Count:5
Conformer Sampling RMSD:0.8
CID Conformer Count:61