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

C24H27N3O3S — CID 3227547

IUPACN-benzyl-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-5-oxothiolane-3-carboxamide
SMILESO=C1CC(C(=O)N(Cc2ccccc2)C(C(=O)NC2CCCC2)c2ccccn2)CS1
InChIInChI=1S/C24H27N3O3S/c28-21-14-18(16-31-21)24(30)27(15-17-8-2-1-3-9-17)22(20-12-6-7-13-25-20)23(29)26-19-10-4-5-11-19/h1-3,6-9,12-13,18-19,22H,4-5,10-11,14-16H2,(H,26,29)
InChIKeyGZOZAZDMYRLUTR-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.49
Rot. Bonds7

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

N-benzyl-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-5-oxothiolane-3-carboxamide (PubChem CID 3227547) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is N-benzyl-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-5-oxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-5-oxothiolane-3-carboxamide
PubChem CID3227547
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC NameN-benzyl-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-5-oxothiolane-3-carboxamide
SMILESO=C1CC(C(=O)N(Cc2ccccc2)C(C(=O)NC2CCCC2)c2ccccn2)CS1
InChIInChI=1S/C24H27N3O3S/c28-21-14-18(16-31-21)24(30)27(15-17-8-2-1-3-9-17)22(20-12-6-7-13-25-20)23(29)26-19-10-4-5-11-19/h1-3,6-9,12-13,18-19,22H,4-5,10-11,14-16H2,(H,26,29)
InChIKeyGZOZAZDMYRLUTR-UHFFFAOYSA-N
XLogP3.49
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.49
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
(3S)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(3-fluorophenyl)-5-oxothiolane-3-carboxamide
CID 1431452
N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-pyrazin-2-ylethyl]benzamide
CID 166332781
N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-pyridin-2-ylacetamide
CID 3191151
N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2,6-dimethylphenyl)-5-oxothiolane-3-carboxamide
CID 3227543
2-[benzyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-pyridin-4-ylacetamide
CID 3191114
N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(2-methoxyphenyl)-5-oxothiolane-3-carboxamide
CID 43817243
N-benzyl-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 3816372
N-benzyl-N-[2-(cyclohexylamino)-1-(2-ethoxyphenyl)-2-oxoethyl]pyridine-2-carboxamide
CID 3205958
N-benzyl-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]thiadiazole-4-carboxamide
CID 7434931
N-benzyl-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide
CID 1083856
(2S)-N-cyclohexyl-2-(dibenzylamino)-2-(4-methylphenyl)acetamide
CID 94233334

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-5-oxothiolane-3-carboxamide?
The IUPAC name of N-benzyl-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-5-oxothiolane-3-carboxamide (CID 3227547) is N-benzyl-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-5-oxothiolane-3-carboxamide.
What is the SMILES notation for N-benzyl-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-5-oxothiolane-3-carboxamide?
The canonical SMILES for N-benzyl-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-5-oxothiolane-3-carboxamide is O=C1CC(C(=O)N(Cc2ccccc2)C(C(=O)NC2CCCC2)c2ccccn2)CS1.
What is the InChIKey of N-benzyl-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-5-oxothiolane-3-carboxamide?
The InChIKey is GZOZAZDMYRLUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c28-21-14-18(16-31-21)24(30)27(15-17-8-2-1-3-9-17)22(20-12-6-7-13-25-20)23(29)26-19-10-4-5-11-19/h1-3,6-9,12-13,18-19,22H,4-5,10-11,14-16H2,(H,26,29).
What are the key properties of N-benzyl-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-5-oxothiolane-3-carboxamide?
N-benzyl-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-5-oxothiolane-3-carboxamide has a molecular weight of 437.57 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-5-oxothiolane-3-carboxamide is sourced from PubChem (CID 3227547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).