6-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one

C12H19N3OS — CID 20590159

IUPAC6-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one
SMILESCNC1CCC(C)CN(Cc2cncs2)C1=O
InChIInChI=1S/C12H19N3OS/c1-9-3-4-11(13-2)12(16)15(6-9)7-10-5-14-8-17-10/h5,8-9,11,13H,3-4,6-7H2,1-2H3
InChIKeyCOHRPAMASARARZ-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.49
Rot. Bonds3

About 6-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one

6-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one (PubChem CID 20590159) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 6-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name6-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one
PubChem CID20590159
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name6-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one
SMILESCNC1CCC(C)CN(Cc2cncs2)C1=O
InChIInChI=1S/C12H19N3OS/c1-9-3-4-11(13-2)12(16)15(6-9)7-10-5-14-8-17-10/h5,8-9,11,13H,3-4,6-7H2,1-2H3
InChIKeyCOHRPAMASARARZ-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one?
The IUPAC name of 6-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one (CID 20590159) is 6-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one.
What is the SMILES notation for 6-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one?
The canonical SMILES for 6-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one is CNC1CCC(C)CN(Cc2cncs2)C1=O.
What is the InChIKey of 6-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one?
The InChIKey is COHRPAMASARARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-9-3-4-11(13-2)12(16)15(6-9)7-10-5-14-8-17-10/h5,8-9,11,13H,3-4,6-7H2,1-2H3.
What are the key properties of 6-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one?
6-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one has a molecular weight of 253.37 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one is sourced from PubChem (CID 20590159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).