2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide

C27H24N6OS2 — CID 1199942

About 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide

2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 1199942) has the molecular formula C27H24N6OS2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 1199942
• Molecular Formula: C27H24N6OS2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.15
• IUPAC Name: 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
• SMILES: Cc1ccccc1-n1c(Cc2ccccc2)nnc1SCc1nc(C(=O)NCc2ccccn2)cs1
• InChI: InChI=1S/C27H24N6OS2/c1-19-9-5-6-13-23(19)33-24(15-20-10-3-2-4-11-20)31-32-27(33)36-18-25-30-22(17-35-25)26(34)29-16-21-12-7-8-14-28-21/h2-14,17H,15-16,18H2,1H3,(H,29,34)
• InChIKey: XSHLSUCSMJCGQB-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide (CID 1199942) is 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide is Cc1ccccc1-n1c(Cc2ccccc2)nnc1SCc1nc(C(=O)NCc2ccccn2)cs1.

What is the InChIKey of 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide?

The InChIKey is XSHLSUCSMJCGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6OS2/c1-19-9-5-6-13-23(19)33-24(15-20-10-3-2-4-11-20)31-32-27(33)36-18-25-30-22(17-35-25)26(34)29-16-21-12-7-8-14-28-21/h2-14,17H,15-16,18H2,1H3,(H,29,34).

What are the key properties of 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide?

2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 512.66 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1199942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).