(2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-(4-cyclopentylsulfonyl-2-oxo-1H-pyridin-3-yl)-3-(oxan-4-yl)propanamide

C22H26N4O5S2 — CID 87418095

IUPAC(2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-(4-cyclopentylsulfonyl-2-oxo-1H-pyridin-3-yl)-3-(oxan-4-yl)propanamide
SMILESN#Cc1cnc(NC(=O)[C@@H](CC2CCOCC2)c2c(S(=O)(=O)C3CCCC3)cc[nH]c2=O)s1
InChIInChI=1S/C22H26N4O5S2/c23-12-15-13-25-22(32-15)26-20(27)17(11-14-6-9-31-10-7-14)19-18(5-8-24-21(19)28)33(29,30)16-3-1-2-4-16/h5,8,13-14,16-17H,1-4,6-7,9-11H2,(H,24,28)(H,25,26,27)/t17-/m0/s1
InChIKeyCLEBISAYNFEBHF-KRWDZBQOSA-N
MW490.61 g/mol
LogP2.96
Rot. Bonds7

About (2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-(4-cyclopentylsulfonyl-2-oxo-1H-pyridin-3-yl)-3-(oxan-4-yl)propanamide

(2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-(4-cyclopentylsulfonyl-2-oxo-1H-pyridin-3-yl)-3-(oxan-4-yl)propanamide (PubChem CID 87418095) has the molecular formula C22H26N4O5S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is (2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-(4-cyclopentylsulfonyl-2-oxo-1H-pyridin-3-yl)-3-(oxan-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-(4-cyclopentylsulfonyl-2-oxo-1H-pyridin-3-yl)-3-(oxan-4-yl)propanamide
PubChem CID87418095
Molecular FormulaC22H26N4O5S2
Molecular Weight490.61 g/mol
Exact Mass490.13
IUPAC Name(2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-(4-cyclopentylsulfonyl-2-oxo-1H-pyridin-3-yl)-3-(oxan-4-yl)propanamide
SMILESN#Cc1cnc(NC(=O)[C@@H](CC2CCOCC2)c2c(S(=O)(=O)C3CCCC3)cc[nH]c2=O)s1
InChIInChI=1S/C22H26N4O5S2/c23-12-15-13-25-22(32-15)26-20(27)17(11-14-6-9-31-10-7-14)19-18(5-8-24-21(19)28)33(29,30)16-3-1-2-4-16/h5,8,13-14,16-17H,1-4,6-7,9-11H2,(H,24,28)(H,25,26,27)/t17-/m0/s1
InChIKeyCLEBISAYNFEBHF-KRWDZBQOSA-N
XLogP2.96
TPSA142.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-(4-cyclopentylsulfonyl-2-oxo-1H-pyridin-3-yl)-3-(oxan-4-yl)propanamide with MolForge

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Related Compounds

(2R)-2-(4-cyclopropylsulfonylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 24906075
(2R)-2-[4-(3-chlorophenyl)sulfonyl-6-methyl-2-oxo-1H-pyridin-3-yl]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 87418356
(2R)-2-[4-(3-fluorophenyl)sulfonyl-6-methyl-2-oxo-1H-pyridin-3-yl]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 87418132
(2R)-N-[5-(3-acetylphenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanamide
CID 88972975
methyl 2-[[(2S)-2-(4-cyclopentylsulfonyl-2-oxo-1-pyridinyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate
CID 24958876
N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(methylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide
CID 21094198
(2R)-2-(4-cyclopropylsulfonyl-2-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 24957757
2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)-N-pyrazin-2-ylpropanamide
CID 21093931
N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[(E)-2-(3-hydroxycyclobutyl)ethenyl]sulfonylphenyl]-3-(oxan-4-yl)propanamide
CID 142933258
N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide
CID 21094197
2-(5-chloro-4-cyclopropylsulfonyl-2-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 76587215
N-(5-cyano-1,3-thiazol-2-yl)cyclohexanecarboxamide
CID 90603537

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-(4-cyclopentylsulfonyl-2-oxo-1H-pyridin-3-yl)-3-(oxan-4-yl)propanamide?
The IUPAC name of (2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-(4-cyclopentylsulfonyl-2-oxo-1H-pyridin-3-yl)-3-(oxan-4-yl)propanamide (CID 87418095) is (2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-(4-cyclopentylsulfonyl-2-oxo-1H-pyridin-3-yl)-3-(oxan-4-yl)propanamide.
What is the SMILES notation for (2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-(4-cyclopentylsulfonyl-2-oxo-1H-pyridin-3-yl)-3-(oxan-4-yl)propanamide?
The canonical SMILES for (2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-(4-cyclopentylsulfonyl-2-oxo-1H-pyridin-3-yl)-3-(oxan-4-yl)propanamide is N#Cc1cnc(NC(=O)[C@@H](CC2CCOCC2)c2c(S(=O)(=O)C3CCCC3)cc[nH]c2=O)s1.
What is the InChIKey of (2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-(4-cyclopentylsulfonyl-2-oxo-1H-pyridin-3-yl)-3-(oxan-4-yl)propanamide?
The InChIKey is CLEBISAYNFEBHF-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N4O5S2/c23-12-15-13-25-22(32-15)26-20(27)17(11-14-6-9-31-10-7-14)19-18(5-8-24-21(19)28)33(29,30)16-3-1-2-4-16/h5,8,13-14,16-17H,1-4,6-7,9-11H2,(H,24,28)(H,25,26,27)/t17-/m0/s1.
What are the key properties of (2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-(4-cyclopentylsulfonyl-2-oxo-1H-pyridin-3-yl)-3-(oxan-4-yl)propanamide?
(2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-(4-cyclopentylsulfonyl-2-oxo-1H-pyridin-3-yl)-3-(oxan-4-yl)propanamide has a molecular weight of 490.61 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-cyano-1,3-thiazol-2-yl)-2-(4-cyclopentylsulfonyl-2-oxo-1H-pyridin-3-yl)-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 87418095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).