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

C12H19N3OS — CID 20589972

IUPAC4-methyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one
SMILESCNC1C(=O)N(Cc2nccs2)CCCC1C
InChIInChI=1S/C12H19N3OS/c1-9-4-3-6-15(12(16)11(9)13-2)8-10-14-5-7-17-10/h5,7,9,11,13H,3-4,6,8H2,1-2H3
InChIKeyRNXCJNOWIOBTGU-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.49
Rot. Bonds3

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

4-methyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one (PubChem CID 20589972) 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-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name4-methyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one
PubChem CID20589972
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name4-methyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one
SMILESCNC1C(=O)N(Cc2nccs2)CCCC1C
InChIInChI=1S/C12H19N3OS/c1-9-4-3-6-15(12(16)11(9)13-2)8-10-14-5-7-17-10/h5,7,9,11,13H,3-4,6,8H2,1-2H3
InChIKeyRNXCJNOWIOBTGU-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

Dysidenin
CID 10007601
Neodysidenin
CID 15482063
5,5,5-trichloro-4-methyl-2-[methyl-(4,4,4-trichloro-3-methylbutanoyl)amino]-N-[1-(1,3-thiazol-2-yl)ethyl]pentanamide
CID 128257
5,5,5-trichloro-N,4-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-2-[(4,4,4-trichloro-3-methylbutanoyl)amino]pentanamide
CID 73196124
Pseudodysidenin
CID 10745152
13-Demethylisodysidenin
CID 21601924
11-Dechloro-13-demethylisodysidenine
CID 21601925
(2R,4S)-5,5-dichloro-2-[[(3S)-4,4-dichloro-3-methylbutanoyl]-methylamino]-4-methyl-N-(1,3-thiazol-2-ylmethyl)pentanamide
CID 21601926
N-[(1S)-5-amino-1-(thiazole-2-carbonyl)pentyl]cyclopentanecarboxamide
CID 121250170
tert-butyl (2S)-2-(1,3-thiazol-2-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 56783013
Cyclohexyl-[4-[1-(1,3-thiazol-2-yl)ethylamino]piperidin-1-yl]methanone
CID 84595435
Cyclopentyl-[4-[2-[1-(1,3-thiazol-2-yl)ethylamino]ethyl]piperazin-1-yl]methanone
CID 84595438

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one?
The IUPAC name of 4-methyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one (CID 20589972) is 4-methyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 4-methyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one?
The canonical SMILES for 4-methyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one is CNC1C(=O)N(Cc2nccs2)CCCC1C.
What is the InChIKey of 4-methyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one?
The InChIKey is RNXCJNOWIOBTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-9-4-3-6-15(12(16)11(9)13-2)8-10-14-5-7-17-10/h5,7,9,11,13H,3-4,6,8H2,1-2H3.
What are the key properties of 4-methyl-3-(methylamino)-1-(1,3-thiazol-2-ylmethyl)azepan-2-one?
4-methyl-3-(methylamino)-1-(1,3-thiazol-2-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-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 20589972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).