4-(azepan-1-yl)-4-oxo-N-(thiophen-2-ylmethyl)butanamide

C15H22N2O2S — CID 3981931

IUPAC4-(azepan-1-yl)-4-oxo-N-(thiophen-2-ylmethyl)butanamide
SMILESO=C(CCC(=O)N1CCCCCC1)NCc1cccs1
InChIInChI=1S/C15H22N2O2S/c18-14(16-12-13-6-5-11-20-13)7-8-15(19)17-9-3-1-2-4-10-17/h5-6,11H,1-4,7-10,12H2,(H,16,18)
InChIKeyPKPAUXXHSNJTGK-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.55
Rot. Bonds5

About 4-(azepan-1-yl)-4-oxo-N-(thiophen-2-ylmethyl)butanamide

4-(azepan-1-yl)-4-oxo-N-(thiophen-2-ylmethyl)butanamide (PubChem CID 3981931) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 4-(azepan-1-yl)-4-oxo-N-(thiophen-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-4-oxo-N-(thiophen-2-ylmethyl)butanamide
PubChem CID3981931
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name4-(azepan-1-yl)-4-oxo-N-(thiophen-2-ylmethyl)butanamide
SMILESO=C(CCC(=O)N1CCCCCC1)NCc1cccs1
InChIInChI=1S/C15H22N2O2S/c18-14(16-12-13-6-5-11-20-13)7-8-15(19)17-9-3-1-2-4-10-17/h5-6,11H,1-4,7-10,12H2,(H,16,18)
InChIKeyPKPAUXXHSNJTGK-UHFFFAOYSA-N
XLogP2.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-thiophen-2-ylacetamide
CID 47143342
(2S)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 30740454
4-(4-acetylpiperazin-1-yl)-4-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide
CID 9472061
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 8850407
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]-2-oxo-N-(thiophen-2-ylmethyl)acetamide
CID 18562402
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 1245174
4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxo-N-(thiophen-2-ylmethyl)butanamide
CID 46277470
4-(2-oxo-2-piperidin-1-ylethyl)-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 86912732
3-methylsulfonyl-N-(thiophen-2-ylmethyl)propanamide
CID 131909908
3-acetamido-N-(thiophen-2-ylmethyl)propanamide
CID 47099194
2-fluoro-N-(thiophen-2-ylmethyl)acetamide
CID 150063829

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-4-oxo-N-(thiophen-2-ylmethyl)butanamide?
The IUPAC name of 4-(azepan-1-yl)-4-oxo-N-(thiophen-2-ylmethyl)butanamide (CID 3981931) is 4-(azepan-1-yl)-4-oxo-N-(thiophen-2-ylmethyl)butanamide.
What is the SMILES notation for 4-(azepan-1-yl)-4-oxo-N-(thiophen-2-ylmethyl)butanamide?
The canonical SMILES for 4-(azepan-1-yl)-4-oxo-N-(thiophen-2-ylmethyl)butanamide is O=C(CCC(=O)N1CCCCCC1)NCc1cccs1.
What is the InChIKey of 4-(azepan-1-yl)-4-oxo-N-(thiophen-2-ylmethyl)butanamide?
The InChIKey is PKPAUXXHSNJTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c18-14(16-12-13-6-5-11-20-13)7-8-15(19)17-9-3-1-2-4-10-17/h5-6,11H,1-4,7-10,12H2,(H,16,18).
What are the key properties of 4-(azepan-1-yl)-4-oxo-N-(thiophen-2-ylmethyl)butanamide?
4-(azepan-1-yl)-4-oxo-N-(thiophen-2-ylmethyl)butanamide has a molecular weight of 294.42 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-4-oxo-N-(thiophen-2-ylmethyl)butanamide is sourced from PubChem (CID 3981931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).