N-[[4-benzyl-5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

C37H36N6O5S — CID 99656204

About N-[[4-benzyl-5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

N-[[4-benzyl-5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 99656204) has the molecular formula C37H36N6O5S and a molecular weight of 676.80 g/mol. Its IUPAC name is N-[[4-benzyl-5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[4-benzyl-5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 99656204
• Molecular Formula: C37H36N6O5S
• Molecular Weight: 676.80 g/mol
• Exact Mass: 676.25
• IUPAC Name: N-[[4-benzyl-5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4ccccc4)n3Cc3ccccc3)[C@@H](c3cccc(OC)c3OC)C2)cc1
• InChI: InChI=1S/C37H36N6O5S/c1-46-28-19-17-26(18-20-28)30-21-31(29-15-10-16-32(47-2)35(29)48-3)43(41-30)34(44)24-49-37-40-39-33(42(37)23-25-11-6-4-7-12-25)22-38-36(45)27-13-8-5-9-14-27/h4-20,31H,21-24H2,1-3H3,(H,38,45)/t31-/m1/s1
• InChIKey: OTOXWAMCXXYGKQ-WJOKGBTCSA-N
• XLogP: 5.75
• TPSA: 120.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.80
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[4-benzyl-5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of N-[[4-benzyl-5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 99656204) is N-[[4-benzyl-5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

What is the SMILES notation for N-[[4-benzyl-5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?

The canonical SMILES for N-[[4-benzyl-5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4ccccc4)n3Cc3ccccc3)[C@@H](c3cccc(OC)c3OC)C2)cc1.

What is the InChIKey of N-[[4-benzyl-5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?

The InChIKey is OTOXWAMCXXYGKQ-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H36N6O5S/c1-46-28-19-17-26(18-20-28)30-21-31(29-15-10-16-32(47-2)35(29)48-3)43(41-30)34(44)24-49-37-40-39-33(42(37)23-25-11-6-4-7-12-25)22-38-36(45)27-13-8-5-9-14-27/h4-20,31H,21-24H2,1-3H3,(H,38,45)/t31-/m1/s1.

What are the key properties of N-[[4-benzyl-5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?

N-[[4-benzyl-5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 676.80 g/mol, XLogP of 5.75, 13 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-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 99656204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).