N-[[4-benzyl-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide

C34H31FN6O4S2 — CID 4985932

About N-[[4-benzyl-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide

N-[[4-benzyl-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide (PubChem CID 4985932) has the molecular formula C34H31FN6O4S2 and a molecular weight of 670.79 g/mol. Its IUPAC name is N-[[4-benzyl-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-benzyl-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
• PubChem CID: 4985932
• Molecular Formula: C34H31FN6O4S2
• Molecular Weight: 670.79 g/mol
• Exact Mass: 670.18
• IUPAC Name: N-[[4-benzyl-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)CC3c3ccc(F)cc3)n2Cc2ccccc2)cc1OC
• InChI: InChI=1S/C34H31FN6O4S2/c1-44-28-15-12-24(17-29(28)45-2)33(43)36-19-31-37-38-34(40(31)20-22-7-4-3-5-8-22)47-21-32(42)41-27(23-10-13-25(35)14-11-23)18-26(39-41)30-9-6-16-46-30/h3-17,27H,18-21H2,1-2H3,(H,36,43)
• InChIKey: XOWNPABIFFRBNN-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.79
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[4-benzyl-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[[4-benzyl-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide (CID 4985932) is N-[[4-benzyl-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide.

What is the SMILES notation for N-[[4-benzyl-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide?

The canonical SMILES for N-[[4-benzyl-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)CC3c3ccc(F)cc3)n2Cc2ccccc2)cc1OC.

What is the InChIKey of N-[[4-benzyl-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide?

The InChIKey is XOWNPABIFFRBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O4S2/c1-44-28-15-12-24(17-29(28)45-2)33(43)36-19-31-37-38-34(40(31)20-22-7-4-3-5-8-22)47-21-32(42)41-27(23-10-13-25(35)14-11-23)18-26(39-41)30-9-6-16-46-30/h3-17,27H,18-21H2,1-2H3,(H,36,43).

What are the key properties of N-[[4-benzyl-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide?

N-[[4-benzyl-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide has a molecular weight of 670.79 g/mol, XLogP of 5.94, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-benzyl-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 4985932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).