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

C28H33N7OS2 — CID 3981519

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

2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide (PubChem CID 3981519) has the molecular formula C28H33N7OS2 and a molecular weight of 547.75 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 3981519
• Molecular Formula: C28H33N7OS2
• Molecular Weight: 547.75 g/mol
• Exact Mass: 547.22
• IUPAC Name: 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1ccc(-n2c(SCc3nc(C(=O)NCCCN4CCCCC4C)cs3)nnc2-c2ccncc2)cc1
• InChI: InChI=1S/C28H33N7OS2/c1-20-7-9-23(10-8-20)35-26(22-11-14-29-15-12-22)32-33-28(35)38-19-25-31-24(18-37-25)27(36)30-13-5-17-34-16-4-3-6-21(34)2/h7-12,14-15,18,21H,3-6,13,16-17,19H2,1-2H3,(H,30,36)
• InChIKey: AGQLDBRLXZZBMM-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.75
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide (CID 3981519) is 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide is Cc1ccc(-n2c(SCc3nc(C(=O)NCCCN4CCCCC4C)cs3)nnc2-c2ccncc2)cc1.

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

The InChIKey is AGQLDBRLXZZBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7OS2/c1-20-7-9-23(10-8-20)35-26(22-11-14-29-15-12-22)32-33-28(35)38-19-25-31-24(18-37-25)27(36)30-13-5-17-34-16-4-3-6-21(34)2/h7-12,14-15,18,21H,3-6,13,16-17,19H2,1-2H3,(H,30,36).

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

2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 547.75 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3981519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).