2-(1,3-thiazol-5-ylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one

C13H19N3OS — CID 134789159

IUPAC2-(1,3-thiazol-5-ylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
SMILESO=C1CC2CCN(Cc3cncs3)CC2CCN1
InChIInChI=1S/C13H19N3OS/c17-13-5-10-2-4-16(7-11(10)1-3-15-13)8-12-6-14-9-18-12/h6,9-11H,1-5,7-8H2,(H,15,17)
InChIKeyKJIYORVSNXKNST-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.49
Rot. Bonds2

About 2-(1,3-thiazol-5-ylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one

2-(1,3-thiazol-5-ylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one (PubChem CID 134789159) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-(1,3-thiazol-5-ylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one.

Molecular Properties

Compound Name2-(1,3-thiazol-5-ylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
PubChem CID134789159
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-(1,3-thiazol-5-ylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
SMILESO=C1CC2CCN(Cc3cncs3)CC2CCN1
InChIInChI=1S/C13H19N3OS/c17-13-5-10-2-4-16(7-11(10)1-3-15-13)8-12-6-14-9-18-12/h6,9-11H,1-5,7-8H2,(H,15,17)
InChIKeyKJIYORVSNXKNST-UHFFFAOYSA-N
XLogP1.49
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1,3-thiazol-5-ylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-1-(1,3-thiazole-5-carbonyl)piperidine-3-carboxamide
CID 73439408
1-[3-[(2-Cyclobutyl-1,3-thiazol-5-yl)methylamino]propyl]piperidin-2-one
CID 75380796
1-[4-[(2-Tert-butyl-1,3-thiazol-5-yl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one
CID 71927393
2-cyclopentyl-N-[3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]propanamide
CID 75376784
2-cyclohexyl-N-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]acetamide
CID 84593551
N,2-dimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6-oxopiperidine-4-carboxamide
CID 136530533
N-(2-aminoethyl)-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxamide;hydrochloride
CID 120837337
N-(2-aminoethyl)-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxamide
CID 120837338
N-[[1-(3-fluorocyclopentanecarbonyl)azepan-4-yl]methyl]-1,3-thiazole-5-carboxamide
CID 154856127
N-(2,2-difluoroethyl)-1-(1,3-thiazol-5-ylmethyl)piperidine-3-carboxamide
CID 177802616
3-(Methylamino)-1-(1,3-thiazol-5-ylmethyl)azepan-2-one
CID 20589833
5-(Methylamino)-3-(1,3-thiazol-5-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one
CID 20589866

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-5-ylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
The IUPAC name of 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) is 2-(1,3-thiazol-5-ylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one.
What is the SMILES notation for 2-(1,3-thiazol-5-ylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
The canonical SMILES for 2-(1,3-thiazol-5-ylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one is O=C1CC2CCN(Cc3cncs3)CC2CCN1.
What is the InChIKey of 2-(1,3-thiazol-5-ylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
The InChIKey is KJIYORVSNXKNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c17-13-5-10-2-4-16(7-11(10)1-3-15-13)8-12-6-14-9-18-12/h6,9-11H,1-5,7-8H2,(H,15,17).
What are the key properties of 2-(1,3-thiazol-5-ylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
2-(1,3-thiazol-5-ylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one has a molecular weight of 265.38 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-5-ylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one is sourced from PubChem (CID 134789159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).