4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one

C12H18N2OS — CID 20589949

IUPAC4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one
SMILESCNC1C(=O)N(c2cccs2)CCCC1C
InChIInChI=1S/C12H18N2OS/c1-9-5-3-7-14(10-6-4-8-16-10)12(15)11(9)13-2/h4,6,8-9,11,13H,3,5,7H2,1-2H3
InChIKeyCJSUYLCSPSPCEL-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.10
Rot. Bonds2

About 4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one

4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one (PubChem CID 20589949) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one.

Molecular Properties

Compound Name4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one
PubChem CID20589949
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one
SMILESCNC1C(=O)N(c2cccs2)CCCC1C
InChIInChI=1S/C12H18N2OS/c1-9-5-3-7-14(10-6-4-8-16-10)12(15)11(9)13-2/h4,6,8-9,11,13H,3,5,7H2,1-2H3
InChIKeyCJSUYLCSPSPCEL-UHFFFAOYSA-N
XLogP2.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one?
The IUPAC name of 4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one (CID 20589949) is 4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one.
What is the SMILES notation for 4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one?
The canonical SMILES for 4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one is CNC1C(=O)N(c2cccs2)CCCC1C.
What is the InChIKey of 4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one?
The InChIKey is CJSUYLCSPSPCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-9-5-3-7-14(10-6-4-8-16-10)12(15)11(9)13-2/h4,6,8-9,11,13H,3,5,7H2,1-2H3.
What are the key properties of 4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one?
4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one has a molecular weight of 238.36 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one is sourced from PubChem (CID 20589949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).