5-phenyl-4-[4-(3,4,5-trichlorophenyl)piperidin-1-yl]-1,3-benzothiazole

C24H19Cl3N2S — CID 174498476

IUPAC5-phenyl-4-[4-(3,4,5-trichlorophenyl)piperidin-1-yl]-1,3-benzothiazole
SMILESClc1cc(C2CCN(c3c(-c4ccccc4)ccc4scnc34)CC2)cc(Cl)c1Cl
InChIInChI=1S/C24H19Cl3N2S/c25-19-12-17(13-20(26)22(19)27)15-8-10-29(11-9-15)24-18(16-4-2-1-3-5-16)6-7-21-23(24)28-14-30-21/h1-7,12-15H,8-11H2
InChIKeyGNEXZQJNJNHFMI-UHFFFAOYSA-N
MW473.86 g/mol
LogP8.31
Rot. Bonds3

About 5-phenyl-4-[4-(3,4,5-trichlorophenyl)piperidin-1-yl]-1,3-benzothiazole

5-phenyl-4-[4-(3,4,5-trichlorophenyl)piperidin-1-yl]-1,3-benzothiazole (PubChem CID 174498476) has the molecular formula C24H19Cl3N2S and a molecular weight of 473.86 g/mol. Its IUPAC name is 5-phenyl-4-[4-(3,4,5-trichlorophenyl)piperidin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-phenyl-4-[4-(3,4,5-trichlorophenyl)piperidin-1-yl]-1,3-benzothiazole
PubChem CID174498476
Molecular FormulaC24H19Cl3N2S
Molecular Weight473.86 g/mol
Exact Mass472.03
IUPAC Name5-phenyl-4-[4-(3,4,5-trichlorophenyl)piperidin-1-yl]-1,3-benzothiazole
SMILESClc1cc(C2CCN(c3c(-c4ccccc4)ccc4scnc34)CC2)cc(Cl)c1Cl
InChIInChI=1S/C24H19Cl3N2S/c25-19-12-17(13-20(26)22(19)27)15-8-10-29(11-9-15)24-18(16-4-2-1-3-5-16)6-7-21-23(24)28-14-30-21/h1-7,12-15H,8-11H2
InChIKeyGNEXZQJNJNHFMI-UHFFFAOYSA-N
XLogP8.31
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.86
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5-phenyl-4-[4-(3,4,5-trichlorophenyl)piperidin-1-yl]-1,3-benzothiazole 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 5-phenyl-4-[4-(3,4,5-trichlorophenyl)piperidin-1-yl]-1,3-benzothiazole?
The IUPAC name of 5-phenyl-4-[4-(3,4,5-trichlorophenyl)piperidin-1-yl]-1,3-benzothiazole (CID 174498476) is 5-phenyl-4-[4-(3,4,5-trichlorophenyl)piperidin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 5-phenyl-4-[4-(3,4,5-trichlorophenyl)piperidin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 5-phenyl-4-[4-(3,4,5-trichlorophenyl)piperidin-1-yl]-1,3-benzothiazole is Clc1cc(C2CCN(c3c(-c4ccccc4)ccc4scnc34)CC2)cc(Cl)c1Cl.
What is the InChIKey of 5-phenyl-4-[4-(3,4,5-trichlorophenyl)piperidin-1-yl]-1,3-benzothiazole?
The InChIKey is GNEXZQJNJNHFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl3N2S/c25-19-12-17(13-20(26)22(19)27)15-8-10-29(11-9-15)24-18(16-4-2-1-3-5-16)6-7-21-23(24)28-14-30-21/h1-7,12-15H,8-11H2.
What are the key properties of 5-phenyl-4-[4-(3,4,5-trichlorophenyl)piperidin-1-yl]-1,3-benzothiazole?
5-phenyl-4-[4-(3,4,5-trichlorophenyl)piperidin-1-yl]-1,3-benzothiazole has a molecular weight of 473.86 g/mol, XLogP of 8.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-4-[4-(3,4,5-trichlorophenyl)piperidin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 174498476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).