(3S)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(3-fluorophenyl)-5-oxothiolane-3-carboxamide

C23H24FN3O3S — CID 1431452

IUPAC(3S)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(3-fluorophenyl)-5-oxothiolane-3-carboxamide
SMILESO=C1C[C@@H](C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CCCC2)c2ccccn2)CS1
InChIInChI=1S/C23H24FN3O3S/c24-16-6-5-9-18(13-16)27(23(30)15-12-20(28)31-14-15)21(19-10-3-4-11-25-19)22(29)26-17-7-1-2-8-17/h3-6,9-11,13,15,17,21H,1-2,7-8,12,14H2,(H,26,29)/t15-,21+/m1/s1
InChIKeyRYOVRVGSPOYVOZ-VFNWGFHPSA-N
MW441.53 g/mol
LogP3.63
Rot. Bonds6

About (3S)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(3-fluorophenyl)-5-oxothiolane-3-carboxamide

(3S)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(3-fluorophenyl)-5-oxothiolane-3-carboxamide (PubChem CID 1431452) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is (3S)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(3-fluorophenyl)-5-oxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(3-fluorophenyl)-5-oxothiolane-3-carboxamide
PubChem CID1431452
Molecular FormulaC23H24FN3O3S
Molecular Weight441.53 g/mol
Exact Mass441.15
IUPAC Name(3S)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(3-fluorophenyl)-5-oxothiolane-3-carboxamide
SMILESO=C1C[C@@H](C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CCCC2)c2ccccn2)CS1
InChIInChI=1S/C23H24FN3O3S/c24-16-6-5-9-18(13-16)27(23(30)15-12-20(28)31-14-15)21(19-10-3-4-11-25-19)22(29)26-17-7-1-2-8-17/h3-6,9-11,13,15,17,21H,1-2,7-8,12,14H2,(H,26,29)/t15-,21+/m1/s1
InChIKeyRYOVRVGSPOYVOZ-VFNWGFHPSA-N
XLogP3.63
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(4-fluorophenyl)-5-oxothiolane-3-carboxamide
CID 645293
N-benzyl-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-5-oxothiolane-3-carboxamide
CID 3227547
N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2,6-dimethylphenyl)-5-oxothiolane-3-carboxamide
CID 3227543
N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)azetidine-3-carboxamide
CID 137496991
N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-methoxyphenyl)-5-oxothiolane-3-carboxamide
CID 43817243
3-(aziridin-1-ylsulfonylamino)-N-[(1R)-2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)cyclobutane-1-carboxamide
CID 130470358
(3S)-N-[(1S)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-2-pyrimidin-2-yl-1,2-thiazolidine-3-carboxamide
CID 137440087
N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-(3-fluorophenyl)thiophene-2-carboxamide
CID 1465576
(3S)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide
CID 137439946
(2R)-N-cyclohexyl-2-(4-fluoro-N-(2-thiophen-2-ylacetyl)anilino)-2-pyridin-2-ylacetamide
CID 25310452
N'-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide
CID 3197434
2-amino-N-[(1R)-1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)prop-2-enamide
CID 156686109

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(3-fluorophenyl)-5-oxothiolane-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(3-fluorophenyl)-5-oxothiolane-3-carboxamide (CID 1431452) is (3S)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(3-fluorophenyl)-5-oxothiolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(3-fluorophenyl)-5-oxothiolane-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(3-fluorophenyl)-5-oxothiolane-3-carboxamide is O=C1C[C@@H](C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CCCC2)c2ccccn2)CS1.
What is the InChIKey of (3S)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(3-fluorophenyl)-5-oxothiolane-3-carboxamide?
The InChIKey is RYOVRVGSPOYVOZ-VFNWGFHPSA-N. The full InChI is InChI=1S/C23H24FN3O3S/c24-16-6-5-9-18(13-16)27(23(30)15-12-20(28)31-14-15)21(19-10-3-4-11-25-19)22(29)26-17-7-1-2-8-17/h3-6,9-11,13,15,17,21H,1-2,7-8,12,14H2,(H,26,29)/t15-,21+/m1/s1.
What are the key properties of (3S)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(3-fluorophenyl)-5-oxothiolane-3-carboxamide?
(3S)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(3-fluorophenyl)-5-oxothiolane-3-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(3-fluorophenyl)-5-oxothiolane-3-carboxamide is sourced from PubChem (CID 1431452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).