3-[2-(4-piperidin-4-yltriazol-1-yl)ethyl]-1,2-benzothiazole

C16H19N5S — CID 139022225

IUPAC3-[2-(4-piperidin-4-yltriazol-1-yl)ethyl]-1,2-benzothiazole
SMILESc1ccc2c(CCn3cc(C4CCNCC4)nn3)nsc2c1
InChIInChI=1S/C16H19N5S/c1-2-4-16-13(3-1)14(19-22-16)7-10-21-11-15(18-20-21)12-5-8-17-9-6-12/h1-4,11-12,17H,5-10H2
InChIKeyBVQVLUGDZLJEMI-UHFFFAOYSA-N
MW313.43 g/mol
LogP2.60
Rot. Bonds4

About 3-[2-(4-piperidin-4-yltriazol-1-yl)ethyl]-1,2-benzothiazole

3-[2-(4-piperidin-4-yltriazol-1-yl)ethyl]-1,2-benzothiazole (PubChem CID 139022225) has the molecular formula C16H19N5S and a molecular weight of 313.43 g/mol. Its IUPAC name is 3-[2-(4-piperidin-4-yltriazol-1-yl)ethyl]-1,2-benzothiazole.

Molecular Properties

Compound Name3-[2-(4-piperidin-4-yltriazol-1-yl)ethyl]-1,2-benzothiazole
PubChem CID139022225
Molecular FormulaC16H19N5S
Molecular Weight313.43 g/mol
Exact Mass313.14
IUPAC Name3-[2-(4-piperidin-4-yltriazol-1-yl)ethyl]-1,2-benzothiazole
SMILESc1ccc2c(CCn3cc(C4CCNCC4)nn3)nsc2c1
InChIInChI=1S/C16H19N5S/c1-2-4-16-13(3-1)14(19-22-16)7-10-21-11-15(18-20-21)12-5-8-17-9-6-12/h1-4,11-12,17H,5-10H2
InChIKeyBVQVLUGDZLJEMI-UHFFFAOYSA-N
XLogP2.60
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-(4-piperidin-4-yltriazol-1-yl)ethyl]-1,2-benzothiazole 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-[2-(1,2-benzothiazol-3-yl)ethyl]-5-piperidin-4-yl-1,3-oxazole-4-carboxamide
CID 166261564
3-[2-(4-piperidin-3-yltriazol-1-yl)ethyl]-2H-phthalazine-1,4-dione;hydrochloride
CID 154900018
2-(1,2-benzothiazol-3-yl)ethanamine;hydrochloride
CID 10375968
3-[2-[4-[(3S)-piperidin-3-yl]triazol-1-yl]ethyl]-2H-phthalazine-1,4-dione
CID 97195182
1-(2-phenylethyl)-4-pyrrolidin-2-yltriazole
CID 167858077
3-(piperidin-4-ylmethoxy)-1,2-benzothiazole;hydrochloride
CID 71636976
4-(1,2-benzothiazol-3-yl)butan-1-ol
CID 22012183
4-(1-propan-2-yltriazol-4-yl)piperidine
CID 84773229
4-cyclopropyl-1-(3-methylbutyl)triazole
CID 139426325
4-[1-(2-phenylethyl)pyrazol-4-yl]piperidine
CID 122240912
N-methyl-N-pyrrolidin-3-yl-1,2-benzothiazol-3-amine;hydrochloride
CID 71641425
N-methyl-N-[(3R)-pyrrolidin-3-yl]-1,2-benzothiazol-3-amine;hydrochloride
CID 71641030

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-piperidin-4-yltriazol-1-yl)ethyl]-1,2-benzothiazole?
The IUPAC name of 3-[2-(4-piperidin-4-yltriazol-1-yl)ethyl]-1,2-benzothiazole (CID 139022225) is 3-[2-(4-piperidin-4-yltriazol-1-yl)ethyl]-1,2-benzothiazole.
What is the SMILES notation for 3-[2-(4-piperidin-4-yltriazol-1-yl)ethyl]-1,2-benzothiazole?
The canonical SMILES for 3-[2-(4-piperidin-4-yltriazol-1-yl)ethyl]-1,2-benzothiazole is c1ccc2c(CCn3cc(C4CCNCC4)nn3)nsc2c1.
What is the InChIKey of 3-[2-(4-piperidin-4-yltriazol-1-yl)ethyl]-1,2-benzothiazole?
The InChIKey is BVQVLUGDZLJEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S/c1-2-4-16-13(3-1)14(19-22-16)7-10-21-11-15(18-20-21)12-5-8-17-9-6-12/h1-4,11-12,17H,5-10H2.
What are the key properties of 3-[2-(4-piperidin-4-yltriazol-1-yl)ethyl]-1,2-benzothiazole?
3-[2-(4-piperidin-4-yltriazol-1-yl)ethyl]-1,2-benzothiazole has a molecular weight of 313.43 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-piperidin-4-yltriazol-1-yl)ethyl]-1,2-benzothiazole is sourced from PubChem (CID 139022225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).