3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one

C12H19N3OS — CID 20589803

IUPAC3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one
SMILESCNC1CCCCN(Cc2cnc(C)s2)C1=O
InChIInChI=1S/C12H19N3OS/c1-9-14-7-10(17-9)8-15-6-4-3-5-11(13-2)12(15)16/h7,11,13H,3-6,8H2,1-2H3
InChIKeyIVIJQCGHXKBVJT-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.55
Rot. Bonds3

About 3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one

3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one (PubChem CID 20589803) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one
PubChem CID20589803
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one
SMILESCNC1CCCCN(Cc2cnc(C)s2)C1=O
InChIInChI=1S/C12H19N3OS/c1-9-14-7-10(17-9)8-15-6-4-3-5-11(13-2)12(15)16/h7,11,13H,3-6,8H2,1-2H3
InChIKeyIVIJQCGHXKBVJT-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(carbamoylamino)-N,3,3-trimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 124874607
(2S)-N-(2,2-difluoroethyl)-1-[(5-methyl-1,3-thiazol-2-yl)methyl]piperidine-2-carboxamide
CID 137991658
(3S)-3-(2-methylpropyl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-2-one
CID 164632613
(2S)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 164638032
N-((1r,4r)-4-aminocyclohexyl)-5-methylthiazole-2-carboxamide
CID 132228031
2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-N-(2,2,2-trifluoroethyl)propanamide
CID 115587199
4,4-difluoro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 120351713
4,4-difluoro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 120351714
4,4-difluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 120351777
4,4-difluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 120351778

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one?
The IUPAC name of 3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one (CID 20589803) is 3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one.
What is the SMILES notation for 3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one?
The canonical SMILES for 3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one is CNC1CCCCN(Cc2cnc(C)s2)C1=O.
What is the InChIKey of 3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one?
The InChIKey is IVIJQCGHXKBVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-9-14-7-10(17-9)8-15-6-4-3-5-11(13-2)12(15)16/h7,11,13H,3-6,8H2,1-2H3.
What are the key properties of 3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one?
3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one has a molecular weight of 253.37 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one is sourced from PubChem (CID 20589803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).