7-methyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one

C12H19N3OS — CID 20590292

IUPAC7-methyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one
SMILESCNC1CCCC(C)N(Cc2nccs2)C1=O
InChIInChI=1S/C12H19N3OS/c1-9-4-3-5-10(13-2)12(16)15(9)8-11-14-6-7-17-11/h6-7,9-10,13H,3-5,8H2,1-2H3
InChIKeyVSENLGXJBGCTBA-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.63
Rot. Bonds3

About 7-methyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one

7-methyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one (PubChem CID 20590292) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 7-methyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name7-methyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one
PubChem CID20590292
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name7-methyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one
SMILESCNC1CCCC(C)N(Cc2nccs2)C1=O
InChIInChI=1S/C12H19N3OS/c1-9-4-3-5-10(13-2)12(16)15(9)8-11-14-6-7-17-11/h6-7,9-10,13H,3-5,8H2,1-2H3
InChIKeyVSENLGXJBGCTBA-UHFFFAOYSA-N
XLogP1.63
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one?
The IUPAC name of 7-methyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one (CID 20590292) is 7-methyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 7-methyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one?
The canonical SMILES for 7-methyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one is CNC1CCCC(C)N(Cc2nccs2)C1=O.
What is the InChIKey of 7-methyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one?
The InChIKey is VSENLGXJBGCTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-9-4-3-5-10(13-2)12(16)15(9)8-11-14-6-7-17-11/h6-7,9-10,13H,3-5,8H2,1-2H3.
What are the key properties of 7-methyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one?
7-methyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one has a molecular weight of 253.37 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 20590292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).