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

C11H17N3OS — CID 20589833

IUPAC3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one
SMILESCNC1CCCCN(Cc2cncs2)C1=O
InChIInChI=1S/C11H17N3OS/c1-12-10-4-2-3-5-14(11(10)15)7-9-6-13-8-16-9/h6,8,10,12H,2-5,7H2,1H3
InChIKeyRLJCMEPPBDKRDY-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.24
Rot. Bonds3

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

3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one (PubChem CID 20589833) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one
PubChem CID20589833
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one
SMILESCNC1CCCCN(Cc2cncs2)C1=O
InChIInChI=1S/C11H17N3OS/c1-12-10-4-2-3-5-14(11(10)15)7-9-6-13-8-16-9/h6,8,10,12H,2-5,7H2,1H3
InChIKeyRLJCMEPPBDKRDY-UHFFFAOYSA-N
XLogP1.24
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-{4-[(1,3-Thiazol-5-ylmethyl)amino]piperidin-1-yl}ethan-1-one
CID 62758882
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-(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
(2S)-N-(2,2-difluoroethyl)-1-[(5-methyl-1,3-thiazol-2-yl)methyl]piperidine-2-carboxamide
CID 137991658
2-(1,3-thiazol-5-ylmethylamino)-N-(2,2,2-trifluoroethyl)propanamide
CID 115732133
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
CID 120351778
(2S)-N-(2,2-difluoroethyl)-1-[[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]methyl]piperidine-2-carboxamide
CID 137991656
2-[(2-ethyl-1,3-thiazol-5-yl)methyl-methylamino]-N-propan-2-ylpropanamide
CID 56785620

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one?
The IUPAC name of 3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one (CID 20589833) is 3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one.
What is the SMILES notation for 3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one?
The canonical SMILES for 3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one is CNC1CCCCN(Cc2cncs2)C1=O.
What is the InChIKey of 3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one?
The InChIKey is RLJCMEPPBDKRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-12-10-4-2-3-5-14(11(10)15)7-9-6-13-8-16-9/h6,8,10,12H,2-5,7H2,1H3.
What are the key properties of 3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one?
3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one has a molecular weight of 239.34 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one is sourced from PubChem (CID 20589833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).