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332101-03-8 | 2-[3-Cyano-4-(4-methoxy-phenyl)-6-phenyl-pyridin-2-ylsulfanyl]-N,N-dicyclohexyl-acetamide
CAS No: 332101-03-8 Catalog No: AG01EV2B MDL No:
Product Description
Catalog Number:
AG01EV2B
Chemical Name:
2-[3-Cyano-4-(4-methoxy-phenyl)-6-phenyl-pyridin-2-ylsulfanyl]-N,N-dicyclohexyl-acetamide
CAS Number:
332101-03-8
Molecular Formula:
C33H37N3O2S
Molecular Weight:
539.7308
IUPAC Name:
2-[3-cyano-4-(4-methoxyphenyl)-6-phenylpyridin-2-yl]sulfanyl-N,N-dicyclohexylacetamide
InChI:
InChI=1S/C33H37N3O2S/c1-38-28-19-17-24(18-20-28)29-21-31(25-11-5-2-6-12-25)35-33(30(29)22-34)39-23-32(37)36(26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2,5-6,11-12,17-21,26-27H,3-4,7-10,13-16,23H2,1H3
InChI Key:
DHHBUBSIUKRFGF-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)c1cc(nc(c1C#N)SCC(=O)N(C1CCCCC1)C1CCCCC1)c1ccccc1
Properties
Complexity:
785
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
539.261g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
539.738g/mol
Monoisotopic Mass:
539.261g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
91.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.8
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