N-(3-acetylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]pyridine-2-carboxamide

C26H27N3O3S — CID 40782591

About N-(3-acetylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]pyridine-2-carboxamide

N-(3-acetylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]pyridine-2-carboxamide (PubChem CID 40782591) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-(3-acetylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-acetylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]pyridine-2-carboxamide
• PubChem CID: 40782591
• Molecular Formula: C26H27N3O3S
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.18
• IUPAC Name: N-(3-acetylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]pyridine-2-carboxamide
• SMILES: CC(=O)c1cccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2cccs2)c1
• InChI: InChI=1S/C26H27N3O3S/c1-18(30)19-9-7-12-21(17-19)29(26(32)22-13-5-6-15-27-22)24(23-14-8-16-33-23)25(31)28-20-10-3-2-4-11-20/h5-9,12-17,20,24H,2-4,10-11H2,1H3,(H,28,31)/t24-/m0/s1
• InChIKey: WENWAVDCRYQOAT-DEOSSOPVSA-N
• XLogP: 5.18
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]pyridine-2-carboxamide?

The IUPAC name of N-(3-acetylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]pyridine-2-carboxamide (CID 40782591) is N-(3-acetylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]pyridine-2-carboxamide.

What is the SMILES notation for N-(3-acetylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]pyridine-2-carboxamide?

The canonical SMILES for N-(3-acetylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]pyridine-2-carboxamide is CC(=O)c1cccc(N(C(=O)c2ccccn2)[C@H](C(=O)NC2CCCCC2)c2cccs2)c1.

What is the InChIKey of N-(3-acetylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]pyridine-2-carboxamide?

The InChIKey is WENWAVDCRYQOAT-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-18(30)19-9-7-12-21(17-19)29(26(32)22-13-5-6-15-27-22)24(23-14-8-16-33-23)25(31)28-20-10-3-2-4-11-20/h5-9,12-17,20,24H,2-4,10-11H2,1H3,(H,28,31)/t24-/m0/s1.

What are the key properties of N-(3-acetylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]pyridine-2-carboxamide?

N-(3-acetylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]pyridine-2-carboxamide has a molecular weight of 461.59 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]pyridine-2-carboxamide is sourced from PubChem (CID 40782591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).