(2S)-2-(4-cyclopentylsulfonyl-2-methyl-6-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide

C22H28FN3O5S2 — CID 24957382

IUPAC(2S)-2-(4-cyclopentylsulfonyl-2-methyl-6-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
SMILESCc1cc(S(=O)(=O)C2CCCC2)cc(=O)n1[C@@H](CC1CCOCC1)C(=O)Nc1ncc(F)s1
InChIInChI=1S/C22H28FN3O5S2/c1-14-10-17(33(29,30)16-4-2-3-5-16)12-20(27)26(14)18(11-15-6-8-31-9-7-15)21(28)25-22-24-13-19(23)32-22/h10,12-13,15-16,18H,2-9,11H2,1H3,(H,24,25,28)/t18-/m0/s1
InChIKeyIDQFIMWGNQXSPF-SFHVURJKSA-N
MW497.61 g/mol
LogP3.47
Rot. Bonds7

About (2S)-2-(4-cyclopentylsulfonyl-2-methyl-6-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide

(2S)-2-(4-cyclopentylsulfonyl-2-methyl-6-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide (PubChem CID 24957382) has the molecular formula C22H28FN3O5S2 and a molecular weight of 497.61 g/mol. Its IUPAC name is (2S)-2-(4-cyclopentylsulfonyl-2-methyl-6-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-cyclopentylsulfonyl-2-methyl-6-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
PubChem CID24957382
Molecular FormulaC22H28FN3O5S2
Molecular Weight497.61 g/mol
Exact Mass497.15
IUPAC Name(2S)-2-(4-cyclopentylsulfonyl-2-methyl-6-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
SMILESCc1cc(S(=O)(=O)C2CCCC2)cc(=O)n1[C@@H](CC1CCOCC1)C(=O)Nc1ncc(F)s1
InChIInChI=1S/C22H28FN3O5S2/c1-14-10-17(33(29,30)16-4-2-3-5-16)12-20(27)26(14)18(11-15-6-8-31-9-7-15)21(28)25-22-24-13-19(23)32-22/h10,12-13,15-16,18H,2-9,11H2,1H3,(H,24,25,28)/t18-/m0/s1
InChIKeyIDQFIMWGNQXSPF-SFHVURJKSA-N
XLogP3.47
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-cyclopentylsulfonyl-2-methyl-6-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide?
The IUPAC name of (2S)-2-(4-cyclopentylsulfonyl-2-methyl-6-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide (CID 24957382) is (2S)-2-(4-cyclopentylsulfonyl-2-methyl-6-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide.
What is the SMILES notation for (2S)-2-(4-cyclopentylsulfonyl-2-methyl-6-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide?
The canonical SMILES for (2S)-2-(4-cyclopentylsulfonyl-2-methyl-6-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide is Cc1cc(S(=O)(=O)C2CCCC2)cc(=O)n1[C@@H](CC1CCOCC1)C(=O)Nc1ncc(F)s1.
What is the InChIKey of (2S)-2-(4-cyclopentylsulfonyl-2-methyl-6-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide?
The InChIKey is IDQFIMWGNQXSPF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28FN3O5S2/c1-14-10-17(33(29,30)16-4-2-3-5-16)12-20(27)26(14)18(11-15-6-8-31-9-7-15)21(28)25-22-24-13-19(23)32-22/h10,12-13,15-16,18H,2-9,11H2,1H3,(H,24,25,28)/t18-/m0/s1.
What are the key properties of (2S)-2-(4-cyclopentylsulfonyl-2-methyl-6-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide?
(2S)-2-(4-cyclopentylsulfonyl-2-methyl-6-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide has a molecular weight of 497.61 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-cyclopentylsulfonyl-2-methyl-6-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 24957382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).