4-[[(1S)-1-thiophen-2-ylethyl]amino]azepan-2-one

C12H18N2OS — CID 81409038

IUPAC4-[[(1S)-1-thiophen-2-ylethyl]amino]azepan-2-one
SMILESC[C@H](NC1CCCNC(=O)C1)c1cccs1
InChIInChI=1S/C12H18N2OS/c1-9(11-5-3-7-16-11)14-10-4-2-6-13-12(15)8-10/h3,5,7,9-10,14H,2,4,6,8H2,1H3,(H,13,15)/t9-,10?/m0/s1
InChIKeyYJGRHPDFNWIYQB-RGURZIINSA-N
MW238.36 g/mol
LogP2.07
Rot. Bonds3

About 4-[[(1S)-1-thiophen-2-ylethyl]amino]azepan-2-one

4-[[(1S)-1-thiophen-2-ylethyl]amino]azepan-2-one (PubChem CID 81409038) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 4-[[(1S)-1-thiophen-2-ylethyl]amino]azepan-2-one.

Molecular Properties

Compound Name4-[[(1S)-1-thiophen-2-ylethyl]amino]azepan-2-one
PubChem CID81409038
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name4-[[(1S)-1-thiophen-2-ylethyl]amino]azepan-2-one
SMILESC[C@H](NC1CCCNC(=O)C1)c1cccs1
InChIInChI=1S/C12H18N2OS/c1-9(11-5-3-7-16-11)14-10-4-2-6-13-12(15)8-10/h3,5,7,9-10,14H,2,4,6,8H2,1H3,(H,13,15)/t9-,10?/m0/s1
InChIKeyYJGRHPDFNWIYQB-RGURZIINSA-N
XLogP2.07
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-thiophen-2-ylethyl]piperidin-3-amine
CID 81398343
(3R)-N-(1-thiophen-2-ylethyl)piperidin-3-amine;hydrochloride
CID 71637623
N-(1-thiophen-2-ylethyl)cyclohexanamine
CID 25219735
4-[1-(3-bromophenyl)ethylamino]azepan-2-one
CID 63903898
4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]azepan-2-one
CID 81373400
3-propan-2-yl-N-(1-thiophen-2-ylethyl)cyclohexan-1-amine
CID 107447910
N-[(1S)-1-thiophen-2-ylethyl]oxepan-4-amine
CID 81398399
4-(2-methylpentan-3-ylamino)azepan-2-one
CID 63902955
4-[(1-hydroxy-3-methylbutan-2-yl)amino]azepan-2-one
CID 79250119
3,3-dimethyl-N-[(1R)-1-thiophen-2-ylethyl]cyclohexan-1-amine
CID 81398337
4-(2-propan-2-ylanilino)azepan-2-one
CID 63903139
5-[(2-methyl-1-thiophen-2-ylpropyl)amino]piperidin-2-one
CID 63661199

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-thiophen-2-ylethyl]amino]azepan-2-one?
The IUPAC name of 4-[[(1S)-1-thiophen-2-ylethyl]amino]azepan-2-one (CID 81409038) is 4-[[(1S)-1-thiophen-2-ylethyl]amino]azepan-2-one.
What is the SMILES notation for 4-[[(1S)-1-thiophen-2-ylethyl]amino]azepan-2-one?
The canonical SMILES for 4-[[(1S)-1-thiophen-2-ylethyl]amino]azepan-2-one is C[C@H](NC1CCCNC(=O)C1)c1cccs1.
What is the InChIKey of 4-[[(1S)-1-thiophen-2-ylethyl]amino]azepan-2-one?
The InChIKey is YJGRHPDFNWIYQB-RGURZIINSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-9(11-5-3-7-16-11)14-10-4-2-6-13-12(15)8-10/h3,5,7,9-10,14H,2,4,6,8H2,1H3,(H,13,15)/t9-,10?/m0/s1.
What are the key properties of 4-[[(1S)-1-thiophen-2-ylethyl]amino]azepan-2-one?
4-[[(1S)-1-thiophen-2-ylethyl]amino]azepan-2-one has a molecular weight of 238.36 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-thiophen-2-ylethyl]amino]azepan-2-one is sourced from PubChem (CID 81409038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).