6-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine

C21H22N6S — CID 118173476

IUPAC6-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(C3CCN(Cc4cn(-c5ccccc5)nn4)CC3)cc2s1
InChIInChI=1S/C21H22N6S/c22-21-23-19-7-6-16(12-20(19)28-21)15-8-10-26(11-9-15)13-17-14-27(25-24-17)18-4-2-1-3-5-18/h1-7,12,14-15H,8-11,13H2,(H2,22,23)
InChIKeyLPPQZQQWYVDDTQ-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.84
Rot. Bonds4

About 6-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine

6-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine (PubChem CID 118173476) has the molecular formula C21H22N6S and a molecular weight of 390.52 g/mol. Its IUPAC name is 6-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine
PubChem CID118173476
Molecular FormulaC21H22N6S
Molecular Weight390.52 g/mol
Exact Mass390.16
IUPAC Name6-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(C3CCN(Cc4cn(-c5ccccc5)nn4)CC3)cc2s1
InChIInChI=1S/C21H22N6S/c22-21-23-19-7-6-16(12-20(19)28-21)15-8-10-26(11-9-15)13-17-14-27(25-24-17)18-4-2-1-3-5-18/h1-7,12,14-15H,8-11,13H2,(H2,22,23)
InChIKeyLPPQZQQWYVDDTQ-UHFFFAOYSA-N
XLogP3.84
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine (CID 118173476) is 6-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine is Nc1nc2ccc(C3CCN(Cc4cn(-c5ccccc5)nn4)CC3)cc2s1.
What is the InChIKey of 6-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine?
The InChIKey is LPPQZQQWYVDDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6S/c22-21-23-19-7-6-16(12-20(19)28-21)15-8-10-26(11-9-15)13-17-14-27(25-24-17)18-4-2-1-3-5-18/h1-7,12,14-15H,8-11,13H2,(H2,22,23).
What are the key properties of 6-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine?
6-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine has a molecular weight of 390.52 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 118173476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).