methyl 2-[[(2S)-2-(4-cyclopentylsulfonyl-2-oxo-1-pyridinyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate

C23H29N3O7S2 — CID 24958876

IUPACmethyl 2-[[(2S)-2-(4-cyclopentylsulfonyl-2-oxo-1-pyridinyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)[C@H](CC2CCOCC2)n2ccc(S(=O)(=O)C3CCCC3)cc2=O)s1
InChIInChI=1S/C23H29N3O7S2/c1-32-22(29)19-14-24-23(34-19)25-21(28)18(12-15-7-10-33-11-8-15)26-9-6-17(13-20(26)27)35(30,31)16-4-2-3-5-16/h6,9,13-16,18H,2-5,7-8,10-12H2,1H3,(H,24,25,28)/t18-/m0/s1
InChIKeyNFBKWSPHPSREHO-SFHVURJKSA-N
MW523.63 g/mol
LogP2.80
Rot. Bonds8

About methyl 2-[[(2S)-2-(4-cyclopentylsulfonyl-2-oxo-1-pyridinyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate

methyl 2-[[(2S)-2-(4-cyclopentylsulfonyl-2-oxo-1-pyridinyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 24958876) has the molecular formula C23H29N3O7S2 and a molecular weight of 523.63 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-(4-cyclopentylsulfonyl-2-oxo-1-pyridinyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-(4-cyclopentylsulfonyl-2-oxo-1-pyridinyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID24958876
Molecular FormulaC23H29N3O7S2
Molecular Weight523.63 g/mol
Exact Mass523.14
IUPAC Namemethyl 2-[[(2S)-2-(4-cyclopentylsulfonyl-2-oxo-1-pyridinyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)[C@H](CC2CCOCC2)n2ccc(S(=O)(=O)C3CCCC3)cc2=O)s1
InChIInChI=1S/C23H29N3O7S2/c1-32-22(29)19-14-24-23(34-19)25-21(28)18(12-15-7-10-33-11-8-15)26-9-6-17(13-20(26)27)35(30,31)16-4-2-3-5-16/h6,9,13-16,18H,2-5,7-8,10-12H2,1H3,(H,24,25,28)/t18-/m0/s1
InChIKeyNFBKWSPHPSREHO-SFHVURJKSA-N
XLogP2.80
TPSA133.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[(2S)-2-(4-cyclopentylsulfonyl-2-oxo-1-pyridinyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

2-(4-cyclopropylsulfonyl-2-oxo-1-pyridinyl)-N-[5-(2-methoxypropan-2-yl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide
CID 76587211
(2R)-2-(4-cyclopropylsulfonyl-2-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 24957757
(2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-[2-oxo-4-(2,2,2-trifluoroethylsulfonyl)-1-pyridinyl]propanamide
CID 87334081
3-cyclopentyl-2-(4-cyclopropylsulfonyl-2-methyl-6-oxo-1-pyridinyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 87419743
2-[4-(4-methoxy-2-methylbutan-2-yl)sulfonyl-2-oxo-1-pyridinyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-(oxan-4-yl)propanamide
CID 24961079
2-(5-chloro-4-cyclopropylsulfonyl-2-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 76587215
methyl 2-[[(2S)-3-cyclohexyl-2-(6,7-dichloro-2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate
CID 71540713
(2R)-2-(4-cyclopropylsulfonylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 24906075
2-[4-(3-hydroxypyrrolidin-1-yl)-2-oxo-1-pyridinyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-(oxan-4-yl)propanamide
CID 76587228
N-(5-chloro-1,3-thiazol-2-yl)-2-[4-(hydroxymethyl)-2-methyl-6-oxo-1-pyridinyl]-3-(oxan-4-yl)propanamide
CID 88991173
2-(3-chloro-4-cyclopropylsulfonyl-6-methyl-2-oxo-1-pyridinyl)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexylpropanamide
CID 76587238
3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3-yl)-N-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]propanamide
CID 57461514

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-(4-cyclopentylsulfonyl-2-oxo-1-pyridinyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[(2S)-2-(4-cyclopentylsulfonyl-2-oxo-1-pyridinyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate (CID 24958876) is methyl 2-[[(2S)-2-(4-cyclopentylsulfonyl-2-oxo-1-pyridinyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[(2S)-2-(4-cyclopentylsulfonyl-2-oxo-1-pyridinyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[(2S)-2-(4-cyclopentylsulfonyl-2-oxo-1-pyridinyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NC(=O)[C@H](CC2CCOCC2)n2ccc(S(=O)(=O)C3CCCC3)cc2=O)s1.
What is the InChIKey of methyl 2-[[(2S)-2-(4-cyclopentylsulfonyl-2-oxo-1-pyridinyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is NFBKWSPHPSREHO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29N3O7S2/c1-32-22(29)19-14-24-23(34-19)25-21(28)18(12-15-7-10-33-11-8-15)26-9-6-17(13-20(26)27)35(30,31)16-4-2-3-5-16/h6,9,13-16,18H,2-5,7-8,10-12H2,1H3,(H,24,25,28)/t18-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-(4-cyclopentylsulfonyl-2-oxo-1-pyridinyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate?
methyl 2-[[(2S)-2-(4-cyclopentylsulfonyl-2-oxo-1-pyridinyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 523.63 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-(4-cyclopentylsulfonyl-2-oxo-1-pyridinyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 24958876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).