(4S)-5-cyano-2-methyl-N-phenyl-6-propylsulfanyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide

C22H22N4OS — CID 34317961

IUPAC(4S)-5-cyano-2-methyl-N-phenyl-6-propylsulfanyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
SMILESCCCSC1=C(C#N)[C@@H](c2ccncc2)C(C(=O)Nc2ccccc2)=C(C)N1
InChIInChI=1S/C22H22N4OS/c1-3-13-28-22-18(14-23)20(16-9-11-24-12-10-16)19(15(2)25-22)21(27)26-17-7-5-4-6-8-17/h4-12,20,25H,3,13H2,1-2H3,(H,26,27)/t20-/m1/s1
InChIKeyPXMPPDGWDPNZMX-HXUWFJFHSA-N
MW390.51 g/mol
LogP4.56
Rot. Bonds6

About (4S)-5-cyano-2-methyl-N-phenyl-6-propylsulfanyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide

(4S)-5-cyano-2-methyl-N-phenyl-6-propylsulfanyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide (PubChem CID 34317961) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is (4S)-5-cyano-2-methyl-N-phenyl-6-propylsulfanyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name(4S)-5-cyano-2-methyl-N-phenyl-6-propylsulfanyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
PubChem CID34317961
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name(4S)-5-cyano-2-methyl-N-phenyl-6-propylsulfanyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
SMILESCCCSC1=C(C#N)[C@@H](c2ccncc2)C(C(=O)Nc2ccccc2)=C(C)N1
InChIInChI=1S/C22H22N4OS/c1-3-13-28-22-18(14-23)20(16-9-11-24-12-10-16)19(15(2)25-22)21(27)26-17-7-5-4-6-8-17/h4-12,20,25H,3,13H2,1-2H3,(H,26,27)/t20-/m1/s1
InChIKeyPXMPPDGWDPNZMX-HXUWFJFHSA-N
XLogP4.56
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S)-5-cyano-2-methyl-N-phenyl-6-propylsulfanyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(4S)-6-benzylsulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
CID 1121527
(4S)-5-cyano-2-methyl-6-methylsulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
CID 1121515
(4R)-5-cyano-2-methyl-6-methylsulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
CID 1121512
(4R)-5-cyano-2-methyl-N,4-diphenyl-6-(pyridin-4-ylmethylsulfanyl)-1,4-dihydropyridine-3-carboxamide
CID 1005366
5-cyano-6-ethylsulfanyl-4-(4-hydroxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 2833752
(4R)-5-cyano-2-methyl-6-methylsulfanyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 51380859
(4S)-6-butylsulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 28717769
6-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 5112768
(4R)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 98368301
ethyl 2-[[(4R)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1121543
methyl 2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 2835613
(4R)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 1282887

Frequently Asked Questions

What is the IUPAC name of (4S)-5-cyano-2-methyl-N-phenyl-6-propylsulfanyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of (4S)-5-cyano-2-methyl-N-phenyl-6-propylsulfanyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide (CID 34317961) is (4S)-5-cyano-2-methyl-N-phenyl-6-propylsulfanyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for (4S)-5-cyano-2-methyl-N-phenyl-6-propylsulfanyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for (4S)-5-cyano-2-methyl-N-phenyl-6-propylsulfanyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide is CCCSC1=C(C#N)[C@@H](c2ccncc2)C(C(=O)Nc2ccccc2)=C(C)N1.
What is the InChIKey of (4S)-5-cyano-2-methyl-N-phenyl-6-propylsulfanyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is PXMPPDGWDPNZMX-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-3-13-28-22-18(14-23)20(16-9-11-24-12-10-16)19(15(2)25-22)21(27)26-17-7-5-4-6-8-17/h4-12,20,25H,3,13H2,1-2H3,(H,26,27)/t20-/m1/s1.
What are the key properties of (4S)-5-cyano-2-methyl-N-phenyl-6-propylsulfanyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide?
(4S)-5-cyano-2-methyl-N-phenyl-6-propylsulfanyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 390.51 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-cyano-2-methyl-N-phenyl-6-propylsulfanyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 34317961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).