2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)acetamide

C22H23N5OS — CID 71559907

IUPAC2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)acetamide
SMILESN#CC(C(=O)NCc1cccs1)c1nc2ccccc2nc1N1CCCCCC1
InChIInChI=1S/C22H23N5OS/c23-14-17(22(28)24-15-16-8-7-13-29-16)20-21(27-11-5-1-2-6-12-27)26-19-10-4-3-9-18(19)25-20/h3-4,7-10,13,17H,1-2,5-6,11-12,15H2,(H,24,28)
InChIKeyXZEZHNHAUPOQEQ-UHFFFAOYSA-N
MW405.53 g/mol
LogP4.00
Rot. Bonds5

About 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)acetamide

2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 71559907) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)acetamide
PubChem CID71559907
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)acetamide
SMILESN#CC(C(=O)NCc1cccs1)c1nc2ccccc2nc1N1CCCCCC1
InChIInChI=1S/C22H23N5OS/c23-14-17(22(28)24-15-16-8-7-13-29-16)20-21(27-11-5-1-2-6-12-27)26-19-10-4-3-9-18(19)25-20/h3-4,7-10,13,17H,1-2,5-6,11-12,15H2,(H,24,28)
InChIKeyXZEZHNHAUPOQEQ-UHFFFAOYSA-N
XLogP4.00
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetamide
CID 7367750
2-cyano-N-hexyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide
CID 2999890
2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide
CID 4275700
methyl 1-[3-[(1R)-1-cyano-2-(furan-2-ylmethylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 40837325
2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[[3-(6-methylpyrazin-2-yl)oxyphenyl]methyl]acetamide
CID 71560919
(2S)-N-benzyl-2-cyano-2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]acetamide
CID 7381848
2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 71561049
2-cyano-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]-N-prop-2-enylacetamide
CID 4295438
2-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2-thiophen-2-ylsulfonylacetonitrile
CID 667182
2-[3-(azepan-1-yl)quinoxalin-2-yl]propanedinitrile
CID 23958780
(2S)-2-cyano-N-cyclohexyl-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetamide
CID 7367775
(2R)-N-butyl-2-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetamide
CID 41031489

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)acetamide (CID 71559907) is 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)acetamide is N#CC(C(=O)NCc1cccs1)c1nc2ccccc2nc1N1CCCCCC1.
What is the InChIKey of 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is XZEZHNHAUPOQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c23-14-17(22(28)24-15-16-8-7-13-29-16)20-21(27-11-5-1-2-6-12-27)26-19-10-4-3-9-18(19)25-20/h3-4,7-10,13,17H,1-2,5-6,11-12,15H2,(H,24,28).
What are the key properties of 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)acetamide?
2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 405.53 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 71559907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).