3-[(3-methylthiophen-2-yl)methylamino]azepan-2-one

C12H18N2OS — CID 43426636

IUPAC3-[(3-methylthiophen-2-yl)methylamino]azepan-2-one
SMILESCc1ccsc1CNC1CCCCNC1=O
InChIInChI=1S/C12H18N2OS/c1-9-5-7-16-11(9)8-14-10-4-2-3-6-13-12(10)15/h5,7,10,14H,2-4,6,8H2,1H3,(H,13,15)
InChIKeyGXPPIYAVOBYDDR-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.81
Rot. Bonds3

About 3-[(3-methylthiophen-2-yl)methylamino]azepan-2-one

3-[(3-methylthiophen-2-yl)methylamino]azepan-2-one (PubChem CID 43426636) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 3-[(3-methylthiophen-2-yl)methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[(3-methylthiophen-2-yl)methylamino]azepan-2-one
PubChem CID43426636
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name3-[(3-methylthiophen-2-yl)methylamino]azepan-2-one
SMILESCc1ccsc1CNC1CCCCNC1=O
InChIInChI=1S/C12H18N2OS/c1-9-5-7-16-11(9)8-14-10-4-2-3-6-13-12(10)15/h5,7,10,14H,2-4,6,8H2,1H3,(H,13,15)
InChIKeyGXPPIYAVOBYDDR-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(benzylamino)azepan-2-one
CID 40582762
2-[(3-methylthiophen-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611579
3-[(3,4-dimethylphenyl)methylamino]piperidin-2-one
CID 55033629
3-[(2-ethylphenyl)methylamino]piperidin-2-one
CID 62392646
3-[(2-methyl-3-nitrophenyl)methylamino]azepan-2-one
CID 103114875
3-[(3-methyl-2-pyridinyl)methylamino]piperidin-2-one
CID 112699998
(3S)-3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]azepan-2-one
CID 129379257
3-(pyridin-2-ylmethylamino)azepan-2-one
CID 43199271
4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile
CID 43688015
3-[(1,5-dimethylpyrazol-4-yl)methylamino]azepan-2-one
CID 79578454
3-[(3-methyl-2-propan-2-ylbutyl)amino]azepan-2-one
CID 102905290
3-(2-ethylbutylamino)azepan-2-one
CID 43688006

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylthiophen-2-yl)methylamino]azepan-2-one?
The IUPAC name of 3-[(3-methylthiophen-2-yl)methylamino]azepan-2-one (CID 43426636) is 3-[(3-methylthiophen-2-yl)methylamino]azepan-2-one.
What is the SMILES notation for 3-[(3-methylthiophen-2-yl)methylamino]azepan-2-one?
The canonical SMILES for 3-[(3-methylthiophen-2-yl)methylamino]azepan-2-one is Cc1ccsc1CNC1CCCCNC1=O.
What is the InChIKey of 3-[(3-methylthiophen-2-yl)methylamino]azepan-2-one?
The InChIKey is GXPPIYAVOBYDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-9-5-7-16-11(9)8-14-10-4-2-3-6-13-12(10)15/h5,7,10,14H,2-4,6,8H2,1H3,(H,13,15).
What are the key properties of 3-[(3-methylthiophen-2-yl)methylamino]azepan-2-one?
3-[(3-methylthiophen-2-yl)methylamino]azepan-2-one has a molecular weight of 238.36 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylthiophen-2-yl)methylamino]azepan-2-one is sourced from PubChem (CID 43426636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).