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

C33H33N5OS2 — CID 4001690

IUPAC[2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone
SMILESCc1ccccc1-n1c(Cc2ccccc2)nnc1SCc1nc(C(=O)N2CCC(Cc3ccccc3)CC2)cs1
InChIInChI=1S/C33H33N5OS2/c1-24-10-8-9-15-29(24)38-30(21-26-13-6-3-7-14-26)35-36-33(38)41-23-31-34-28(22-40-31)32(39)37-18-16-27(17-19-37)20-25-11-4-2-5-12-25/h2-15,22,27H,16-21,23H2,1H3
InChIKeySKXZCXYRPJNIJE-UHFFFAOYSA-N
MW579.80 g/mol
LogP7.01
Rot. Bonds9

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

[2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone (PubChem CID 4001690) has the molecular formula C33H33N5OS2 and a molecular weight of 579.80 g/mol. Its IUPAC name is [2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone
PubChem CID4001690
Molecular FormulaC33H33N5OS2
Molecular Weight579.80 g/mol
Exact Mass579.21
IUPAC Name[2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone
SMILESCc1ccccc1-n1c(Cc2ccccc2)nnc1SCc1nc(C(=O)N2CCC(Cc3ccccc3)CC2)cs1
InChIInChI=1S/C33H33N5OS2/c1-24-10-8-9-15-29(24)38-30(21-26-13-6-3-7-14-26)35-36-33(38)41-23-31-34-28(22-40-31)32(39)37-18-16-27(17-19-37)20-25-11-4-2-5-12-25/h2-15,22,27H,16-21,23H2,1H3
InChIKeySKXZCXYRPJNIJE-UHFFFAOYSA-N
XLogP7.01
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.80
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(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
1-[4-[2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 1200148
[2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 3573885
2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide
CID 3997116
[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 3898038
2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide
CID 4597741
2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 1199942
[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5012834
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
(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
1-[4-[2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 3573886
ethyl 1-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
CID 4554724

Frequently Asked Questions

What is the IUPAC name of [2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone?
The IUPAC name of [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) is [2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone?
The canonical SMILES for [2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone is Cc1ccccc1-n1c(Cc2ccccc2)nnc1SCc1nc(C(=O)N2CCC(Cc3ccccc3)CC2)cs1.
What is the InChIKey of [2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone?
The InChIKey is SKXZCXYRPJNIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5OS2/c1-24-10-8-9-15-29(24)38-30(21-26-13-6-3-7-14-26)35-36-33(38)41-23-31-34-28(22-40-31)32(39)37-18-16-27(17-19-37)20-25-11-4-2-5-12-25/h2-15,22,27H,16-21,23H2,1H3.
What are the key properties of [2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone?
[2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone has a molecular weight of 579.80 g/mol, XLogP of 7.01, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone is sourced from PubChem (CID 4001690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).