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

C27H32N6O2S2 — CID 5219785

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

2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide (PubChem CID 5219785) has the molecular formula C27H32N6O2S2 and a molecular weight of 536.73 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 5219785
• Molecular Formula: C27H32N6O2S2
• Molecular Weight: 536.73 g/mol
• Exact Mass: 536.20
• IUPAC Name: 2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1ccccc1-n1c(SCc2nc(C(=O)NCCCN3CCCCC3C)cs2)nnc1-c1ccco1
• InChI: InChI=1S/C27H32N6O2S2/c1-19-9-3-4-11-22(19)33-25(23-12-7-16-35-23)30-31-27(33)37-18-24-29-21(17-36-24)26(34)28-13-8-15-32-14-6-5-10-20(32)2/h3-4,7,9,11-12,16-17,20H,5-6,8,10,13-15,18H2,1-2H3,(H,28,34)
• InChIKey: ZHCHJIHQZYEDAU-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 89.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.73
LogP ≤ 5	5.58
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-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide (CID 5219785) is 2-[[5-(furan-2-yl)-4-(2-methylphenyl)-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-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide is Cc1ccccc1-n1c(SCc2nc(C(=O)NCCCN3CCCCC3C)cs2)nnc1-c1ccco1.

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

The InChIKey is ZHCHJIHQZYEDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2S2/c1-19-9-3-4-11-22(19)33-25(23-12-7-16-35-23)30-31-27(33)37-18-24-29-21(17-36-24)26(34)28-13-8-15-32-14-6-5-10-20(32)2/h3-4,7,9,11-12,16-17,20H,5-6,8,10,13-15,18H2,1-2H3,(H,28,34).

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

2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 536.73 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 5219785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).