(4R)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide

C26H23N5O4S2 — CID 94854439

IUPAC(4R)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCOc1cc([C@H]2C(C#N)=C(SCC(=O)Nc3nccs3)NC(C)=C2C(=O)Nc2ccccc2)ccc1O
InChIInChI=1S/C26H23N5O4S2/c1-15-22(24(34)30-17-6-4-3-5-7-17)23(16-8-9-19(32)20(12-16)35-2)18(13-27)25(29-15)37-14-21(33)31-26-28-10-11-36-26/h3-12,23,29,32H,14H2,1-2H3,(H,30,34)(H,28,31,33)/t23-/m0/s1
InChIKeyCQMYQWJBTKDYEW-QHCPKHFHSA-N
MW533.64 g/mol
LogP4.56
Rot. Bonds8

About (4R)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide

(4R)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 94854439) has the molecular formula C26H23N5O4S2 and a molecular weight of 533.64 g/mol. Its IUPAC name is (4R)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name(4R)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
PubChem CID94854439
Molecular FormulaC26H23N5O4S2
Molecular Weight533.64 g/mol
Exact Mass533.12
IUPAC Name(4R)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCOc1cc([C@H]2C(C#N)=C(SCC(=O)Nc3nccs3)NC(C)=C2C(=O)Nc2ccccc2)ccc1O
InChIInChI=1S/C26H23N5O4S2/c1-15-22(24(34)30-17-6-4-3-5-7-17)23(16-8-9-19(32)20(12-16)35-2)18(13-27)25(29-15)37-14-21(33)31-26-28-10-11-36-26/h3-12,23,29,32H,14H2,1-2H3,(H,30,34)(H,28,31,33)/t23-/m0/s1
InChIKeyCQMYQWJBTKDYEW-QHCPKHFHSA-N
XLogP4.56
TPSA136.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (4R)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide with MolForge

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Related Compounds

ethyl 2-[[(4R)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1121543
benzyl 2-[[(4S)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1121539
(4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-(1,3-thiazol-2-yl)-1,4-dihydropyridine-3-carboxamide
CID 51500405
prop-2-enyl 5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 3818306
prop-2-enyl (4S)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 28868864
(4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 51418827
6-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 5112768
methyl 2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 2835613
(4S)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 28559711
(4R)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 1282887
5-cyano-4-(2-ethoxyphenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 23889716
5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxamide
CID 59319543

Frequently Asked Questions

What is the IUPAC name of (4R)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of (4R)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (CID 94854439) is (4R)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for (4R)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for (4R)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is COc1cc([C@H]2C(C#N)=C(SCC(=O)Nc3nccs3)NC(C)=C2C(=O)Nc2ccccc2)ccc1O.
What is the InChIKey of (4R)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is CQMYQWJBTKDYEW-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H23N5O4S2/c1-15-22(24(34)30-17-6-4-3-5-7-17)23(16-8-9-19(32)20(12-16)35-2)18(13-27)25(29-15)37-14-21(33)31-26-28-10-11-36-26/h3-12,23,29,32H,14H2,1-2H3,(H,30,34)(H,28,31,33)/t23-/m0/s1.
What are the key properties of (4R)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
(4R)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 533.64 g/mol, XLogP of 4.56, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 94854439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).