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

C14H23N3OS — CID 20589996

IUPAC5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one
SMILESCNC1CC(C)(C)CCN(Cc2cnc(C)s2)C1=O
InChIInChI=1S/C14H23N3OS/c1-10-16-8-11(19-10)9-17-6-5-14(2,3)7-12(15-4)13(17)18/h8,12,15H,5-7,9H2,1-4H3
InChIKeyAPSJSMLDWZAEMI-UHFFFAOYSA-N
MW281.43 g/mol
LogP2.19
Rot. Bonds3

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

5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one (PubChem CID 20589996) has the molecular formula C14H23N3OS and a molecular weight of 281.43 g/mol. Its IUPAC name is 5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one
PubChem CID20589996
Molecular FormulaC14H23N3OS
Molecular Weight281.43 g/mol
Exact Mass281.16
IUPAC Name5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one
SMILESCNC1CC(C)(C)CCN(Cc2cnc(C)s2)C1=O
InChIInChI=1S/C14H23N3OS/c1-10-16-8-11(19-10)9-17-6-5-14(2,3)7-12(15-4)13(17)18/h8,12,15H,5-7,9H2,1-4H3
InChIKeyAPSJSMLDWZAEMI-UHFFFAOYSA-N
XLogP2.19
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
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
(2S)-N-(2,2-difluoroethyl)-1-[[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]methyl]piperidine-2-carboxamide
CID 137991656
3-Methyl-3-propyl-4-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperazin-2-one
CID 167885968
2-[(2-ethyl-1,3-thiazol-5-yl)methyl-methylamino]-N-propan-2-ylpropanamide
CID 56785620
3-(Methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one
CID 20589803

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one?
The IUPAC name of 5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one (CID 20589996) is 5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one.
What is the SMILES notation for 5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one?
The canonical SMILES for 5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one is CNC1CC(C)(C)CCN(Cc2cnc(C)s2)C1=O.
What is the InChIKey of 5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one?
The InChIKey is APSJSMLDWZAEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-10-16-8-11(19-10)9-17-6-5-14(2,3)7-12(15-4)13(17)18/h8,12,15H,5-7,9H2,1-4H3.
What are the key properties of 5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one?
5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one has a molecular weight of 281.43 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one is sourced from PubChem (CID 20589996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).