(4-benzylpiperidin-1-yl)-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone

C31H30N6OS2 — CID 5132297

IUPAC(4-benzylpiperidin-1-yl)-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
SMILESCc1ccccc1-n1c(SCc2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cs2)nnc1-c1cccnc1
InChIInChI=1S/C31H30N6OS2/c1-22-8-5-6-12-27(22)37-29(25-11-7-15-32-19-25)34-35-31(37)40-21-28-33-26(20-39-28)30(38)36-16-13-24(14-17-36)18-23-9-3-2-4-10-23/h2-12,15,19-20,24H,13-14,16-18,21H2,1H3
InChIKeyKLPJKKIZARAEDD-UHFFFAOYSA-N
MW566.76 g/mol
LogP6.48
Rot. Bonds8

About (4-benzylpiperidin-1-yl)-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone

(4-benzylpiperidin-1-yl)-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone (PubChem CID 5132297) has the molecular formula C31H30N6OS2 and a molecular weight of 566.76 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
PubChem CID5132297
Molecular FormulaC31H30N6OS2
Molecular Weight566.76 g/mol
Exact Mass566.19
IUPAC Name(4-benzylpiperidin-1-yl)-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
SMILESCc1ccccc1-n1c(SCc2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cs2)nnc1-c1cccnc1
InChIInChI=1S/C31H30N6OS2/c1-22-8-5-6-12-27(22)37-29(25-11-7-15-32-19-25)34-35-31(37)40-21-28-33-26(20-39-28)30(38)36-16-13-24(14-17-36)18-23-9-3-2-4-10-23/h2-12,15,19-20,24H,13-14,16-18,21H2,1H3
InChIKeyKLPJKKIZARAEDD-UHFFFAOYSA-N
XLogP6.48
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.76
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4-benzylpiperidin-1-yl)-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-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

[2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone
CID 4001690
1-[2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide
CID 4647801
2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 4267590
(2,6-dimethylmorpholin-4-yl)-[2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 3884219
3-[1-[2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 3633074
ethyl 1-[2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
CID 5015024
3-[1-[2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 42771921
(4-methylpiperidin-1-yl)-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 4000624
2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 3684846
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 4520117
[2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3913234
(4-benzylpiperidin-1-yl)-[2-[[4-(2,5-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 3973309

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone (CID 5132297) is (4-benzylpiperidin-1-yl)-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone is Cc1ccccc1-n1c(SCc2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cs2)nnc1-c1cccnc1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?
The InChIKey is KLPJKKIZARAEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6OS2/c1-22-8-5-6-12-27(22)37-29(25-11-7-15-32-19-25)34-35-31(37)40-21-28-33-26(20-39-28)30(38)36-16-13-24(14-17-36)18-23-9-3-2-4-10-23/h2-12,15,19-20,24H,13-14,16-18,21H2,1H3.
What are the key properties of (4-benzylpiperidin-1-yl)-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?
(4-benzylpiperidin-1-yl)-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 566.76 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 5132297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).