N-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

C34H32N6O4S — CID 98177126

About N-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

N-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 98177126) has the molecular formula C34H32N6O4S and a molecular weight of 620.74 g/mol. Its IUPAC name is N-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
• PubChem CID: 98177126
• Molecular Formula: C34H32N6O4S
• Molecular Weight: 620.74 g/mol
• Exact Mass: 620.22
• IUPAC Name: N-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
• SMILES: COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4ccco4)n3-c3cccc(C)c3)[C@H](c3ccc(C)cc3)C2)cc1
• InChI: InChI=1S/C34H32N6O4S/c1-22-9-11-25(12-10-22)29-19-28(24-13-15-27(43-3)16-14-24)38-40(29)32(41)21-45-34-37-36-31(20-35-33(42)30-8-5-17-44-30)39(34)26-7-4-6-23(2)18-26/h4-18,29H,19-21H2,1-3H3,(H,35,42)/t29-/m0/s1
• InChIKey: JTIVGJWNDWXKIG-LJAQVGFWSA-N
• XLogP: 5.89
• TPSA: 114.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.74
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?

The IUPAC name of N-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 98177126) is N-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

What is the SMILES notation for N-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?

The canonical SMILES for N-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4ccco4)n3-c3cccc(C)c3)[C@H](c3ccc(C)cc3)C2)cc1.

What is the InChIKey of N-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?

The InChIKey is JTIVGJWNDWXKIG-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H32N6O4S/c1-22-9-11-25(12-10-22)29-19-28(24-13-15-27(43-3)16-14-24)38-40(29)32(41)21-45-34-37-36-31(20-35-33(42)30-8-5-17-44-30)39(34)26-7-4-6-23(2)18-26/h4-18,29H,19-21H2,1-3H3,(H,35,42)/t29-/m0/s1.

What are the key properties of N-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?

N-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 620.74 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 98177126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).