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

C33H27ClN6OS2 — CID 3428714

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

2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 3428714) has the molecular formula C33H27ClN6OS2 and a molecular weight of 623.21 g/mol. Its IUPAC name is 2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 3428714
• Molecular Formula: C33H27ClN6OS2
• Molecular Weight: 623.21 g/mol
• Exact Mass: 622.14
• IUPAC Name: 2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide
• SMILES: Cc1ccc(Cl)cc1-n1c(SCc2nc(C(=O)NC(Cc3ccccc3)c3ccccc3)cs2)nnc1-c1ccncc1
• InChI: InChI=1S/C33H27ClN6OS2/c1-22-12-13-26(34)19-29(22)40-31(25-14-16-35-17-15-25)38-39-33(40)43-21-30-36-28(20-42-30)32(41)37-27(24-10-6-3-7-11-24)18-23-8-4-2-5-9-23/h2-17,19-20,27H,18,21H2,1H3,(H,37,41)
• InChIKey: XUGDYSUPIUVGPZ-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.21
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide (CID 3428714) is 2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide is Cc1ccc(Cl)cc1-n1c(SCc2nc(C(=O)NC(Cc3ccccc3)c3ccccc3)cs2)nnc1-c1ccncc1.

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

The InChIKey is XUGDYSUPIUVGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClN6OS2/c1-22-12-13-26(34)19-29(22)40-31(25-14-16-35-17-15-25)38-39-33(40)43-21-30-36-28(20-42-30)32(41)37-27(24-10-6-3-7-11-24)18-23-8-4-2-5-9-23/h2-17,19-20,27H,18,21H2,1H3,(H,37,41).

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

2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 623.21 g/mol, XLogP of 7.75, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3428714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).