3-(1-thiophen-3-ylpropan-2-ylamino)azepan-2-one

C13H20N2OS — CID 54953284

IUPAC3-(1-thiophen-3-ylpropan-2-ylamino)azepan-2-one
SMILESCC(Cc1ccsc1)NC1CCCCNC1=O
InChIInChI=1S/C13H20N2OS/c1-10(8-11-5-7-17-9-11)15-12-4-2-3-6-14-13(12)16/h5,7,9-10,12,15H,2-4,6,8H2,1H3,(H,14,16)
InChIKeyQKWCONPWGKQTLI-UHFFFAOYSA-N
MW252.38 g/mol
LogP1.94
Rot. Bonds4

About 3-(1-thiophen-3-ylpropan-2-ylamino)azepan-2-one

3-(1-thiophen-3-ylpropan-2-ylamino)azepan-2-one (PubChem CID 54953284) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 3-(1-thiophen-3-ylpropan-2-ylamino)azepan-2-one.

Molecular Properties

Compound Name3-(1-thiophen-3-ylpropan-2-ylamino)azepan-2-one
PubChem CID54953284
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name3-(1-thiophen-3-ylpropan-2-ylamino)azepan-2-one
SMILESCC(Cc1ccsc1)NC1CCCCNC1=O
InChIInChI=1S/C13H20N2OS/c1-10(8-11-5-7-17-9-11)15-12-4-2-3-6-14-13(12)16/h5,7,9-10,12,15H,2-4,6,8H2,1H3,(H,14,16)
InChIKeyQKWCONPWGKQTLI-UHFFFAOYSA-N
XLogP1.94
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl(thiophen-3-ylmethyl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 94083760
1-(2-oxoazepan-3-yl)-3-(2-thiophen-3-ylethyl)urea
CID 47248756
3-(1-thiophen-3-ylpropan-2-ylamino)-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 75441549
1-piperidin-2-yl-N-(1-thiophen-3-ylpropan-2-yl)propan-2-amine
CID 79536226
2-(1-thiophen-3-ylpropan-2-ylamino)cyclopentan-1-ol
CID 61473631
3-(6-methylheptan-2-ylamino)azepan-2-one
CID 60719494
3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]azepan-2-one
CID 81347826
3-(pentan-2-ylamino)piperidin-2-one
CID 62092466
3-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]azepan-2-one
CID 119165018
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]azepan-2-one
CID 81354601
3-[[(1S)-1-(4-bromophenyl)ethyl]amino]azepan-2-one
CID 81360127
1,1-dioxo-N-(1-thiophen-3-ylpropan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine
CID 61473437

Frequently Asked Questions

What is the IUPAC name of 3-(1-thiophen-3-ylpropan-2-ylamino)azepan-2-one?
The IUPAC name of 3-(1-thiophen-3-ylpropan-2-ylamino)azepan-2-one (CID 54953284) is 3-(1-thiophen-3-ylpropan-2-ylamino)azepan-2-one.
What is the SMILES notation for 3-(1-thiophen-3-ylpropan-2-ylamino)azepan-2-one?
The canonical SMILES for 3-(1-thiophen-3-ylpropan-2-ylamino)azepan-2-one is CC(Cc1ccsc1)NC1CCCCNC1=O.
What is the InChIKey of 3-(1-thiophen-3-ylpropan-2-ylamino)azepan-2-one?
The InChIKey is QKWCONPWGKQTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-10(8-11-5-7-17-9-11)15-12-4-2-3-6-14-13(12)16/h5,7,9-10,12,15H,2-4,6,8H2,1H3,(H,14,16).
What are the key properties of 3-(1-thiophen-3-ylpropan-2-ylamino)azepan-2-one?
3-(1-thiophen-3-ylpropan-2-ylamino)azepan-2-one has a molecular weight of 252.38 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-thiophen-3-ylpropan-2-ylamino)azepan-2-one is sourced from PubChem (CID 54953284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).