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

C12H19N3OS — CID 20589975

IUPAC4-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one
SMILESCNC1C(=O)N(Cc2cncs2)CCCC1C
InChIInChI=1S/C12H19N3OS/c1-9-4-3-5-15(12(16)11(9)13-2)7-10-6-14-8-17-10/h6,8-9,11,13H,3-5,7H2,1-2H3
InChIKeyUKQIHQNAKZEXJU-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.49
Rot. Bonds3

About 4-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one

4-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one (PubChem CID 20589975) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name4-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one
PubChem CID20589975
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name4-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one
SMILESCNC1C(=O)N(Cc2cncs2)CCCC1C
InChIInChI=1S/C12H19N3OS/c1-9-4-3-5-15(12(16)11(9)13-2)7-10-6-14-8-17-10/h6,8-9,11,13H,3-5,7H2,1-2H3
InChIKeyUKQIHQNAKZEXJU-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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Related Compounds

3-(Cyclopropylmethyl)-2-(1,3-thiazol-5-yl)-1,3-diazaspiro[4.4]nonan-4-one
CID 118740641
2-(1,3-thiazol-5-ylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
CID 134789159
1-[4-[(2-Tert-butyl-1,3-thiazol-5-yl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one
CID 71927393
N-[2-[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]ethyl]cyclopentanecarboxamide
CID 75426819
2-cyclohexyl-N-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]acetamide
CID 84593551
1-(Azepan-1-yl)-2-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-ylamino]ethanone
CID 86789739
(2S)-2-amino-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-N,3-dimethylbutanamide
CID 91659790
(2S)-2-methyl-1-(1,3-thiazol-5-ylmethyl)piperidine-2-carboxamide
CID 97826665
N,2-dimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6-oxopiperidine-4-carboxamide
CID 136530533
(3S)-3-(2-methylpropyl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-2-one
CID 164632613
3-(Methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one
CID 20589803
3-(Methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one
CID 20589833

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one?
The IUPAC name of 4-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one (CID 20589975) is 4-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one.
What is the SMILES notation for 4-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one?
The canonical SMILES for 4-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one is CNC1C(=O)N(Cc2cncs2)CCCC1C.
What is the InChIKey of 4-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one?
The InChIKey is UKQIHQNAKZEXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-9-4-3-5-15(12(16)11(9)13-2)7-10-6-14-8-17-10/h6,8-9,11,13H,3-5,7H2,1-2H3.
What are the key properties of 4-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one?
4-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 4-methyl-3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one is sourced from PubChem (CID 20589975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).