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

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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).