1,3-benzothiazol-6-yl-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C17H17N5OS — CID 131702932

IUPAC1,3-benzothiazol-6-yl-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1ccc2ncsc2c1)N1C2CCC1CC(n1cncn1)C2
InChIInChI=1S/C17H17N5OS/c23-17(11-1-4-15-16(5-11)24-10-19-15)22-12-2-3-13(22)7-14(6-12)21-9-18-8-20-21/h1,4-5,8-10,12-14H,2-3,6-7H2
InChIKeyJJQXJBKNDGHFEJ-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.90
Rot. Bonds2

About 1,3-benzothiazol-6-yl-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

1,3-benzothiazol-6-yl-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 131702932) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID131702932
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name1,3-benzothiazol-6-yl-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1ccc2ncsc2c1)N1C2CCC1CC(n1cncn1)C2
InChIInChI=1S/C17H17N5OS/c23-17(11-1-4-15-16(5-11)24-10-19-15)22-12-2-3-13(22)7-14(6-12)21-9-18-8-20-21/h1,4-5,8-10,12-14H,2-3,6-7H2
InChIKeyJJQXJBKNDGHFEJ-UHFFFAOYSA-N
XLogP2.90
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,3-benzothiazol-6-yl-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone 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

3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,3-benzothiazol-6-yl)methanone
CID 121184075
(3-fluoro-4-pyridinyl)-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 131702939
1,3-benzothiazol-6-yl-[4-(methylamino)piperidin-1-yl]methanone
CID 119562736
1,3-benzothiazol-6-yl-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone
CID 126947149
1-(1,3-benzothiazole-6-carbonyl)-2-methylpiperidine-4-carboxylic acid
CID 106741825
1,3-benzothiazol-6-yl-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 7096348
1,3-benzothiazol-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61410984
(3R)-1-(1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylic acid
CID 81118458
methyl 1-(1,3-benzothiazole-6-carbonyl)piperidine-4-carboxylate
CID 43404805
(4R)-3-(1,3-benzothiazole-6-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143328
1-(1,3-benzothiazole-6-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 63123521
1,3-benzothiazol-6-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 119103974

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 131702932) is 1,3-benzothiazol-6-yl-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is O=C(c1ccc2ncsc2c1)N1C2CCC1CC(n1cncn1)C2.
What is the InChIKey of 1,3-benzothiazol-6-yl-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is JJQXJBKNDGHFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c23-17(11-1-4-15-16(5-11)24-10-19-15)22-12-2-3-13(22)7-14(6-12)21-9-18-8-20-21/h1,4-5,8-10,12-14H,2-3,6-7H2.
What are the key properties of 1,3-benzothiazol-6-yl-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
1,3-benzothiazol-6-yl-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 339.42 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[3-(1,2,4-triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 131702932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).