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

C26H27N3O3S — CID 3205937

IUPACN-(3-acetylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]pyridine-2-carboxamide
SMILESCC(=O)c1cccc(N(C(=O)c2ccccn2)C(C(=O)NC2CCCCC2)c2cccs2)c1
InChIInChI=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)
InChIKeyWENWAVDCRYQOAT-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.18
Rot. Bonds7

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

N-(3-acetylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]pyridine-2-carboxamide (PubChem CID 3205937) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-(3-acetylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]pyridine-2-carboxamide
PubChem CID3205937
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC NameN-(3-acetylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]pyridine-2-carboxamide
SMILESCC(=O)c1cccc(N(C(=O)c2ccccn2)C(C(=O)NC2CCCCC2)c2cccs2)c1
InChIInChI=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)
InChIKeyWENWAVDCRYQOAT-UHFFFAOYSA-N
XLogP5.18
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]pyridine-2-carboxamide?
The IUPAC name of N-(3-acetylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]pyridine-2-carboxamide (CID 3205937) is N-(3-acetylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]pyridine-2-carboxamide.
What is the SMILES notation for N-(3-acetylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]pyridine-2-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]pyridine-2-carboxamide is CC(=O)c1cccc(N(C(=O)c2ccccn2)C(C(=O)NC2CCCCC2)c2cccs2)c1.
What is the InChIKey of N-(3-acetylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]pyridine-2-carboxamide?
The InChIKey is WENWAVDCRYQOAT-UHFFFAOYSA-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).
What are the key properties of N-(3-acetylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]pyridine-2-carboxamide?
N-(3-acetylphenyl)-N-[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-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]pyridine-2-carboxamide is sourced from PubChem (CID 3205937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).