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

C34H32N6O5S — CID 99660770

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

N-[[4-benzyl-5-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 99660770) has the molecular formula C34H32N6O5S and a molecular weight of 636.73 g/mol. Its IUPAC name is N-[[4-benzyl-5-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-benzyl-5-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
• PubChem CID: 99660770
• Molecular Formula: C34H32N6O5S
• Molecular Weight: 636.73 g/mol
• Exact Mass: 636.22
• IUPAC Name: N-[[4-benzyl-5-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
• SMILES: COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4ccco4)n3Cc3ccccc3)[C@H](c3ccc(OC)cc3)C2)cc1
• InChI: InChI=1S/C34H32N6O5S/c1-43-26-14-10-24(11-15-26)28-19-29(25-12-16-27(44-2)17-13-25)40(38-28)32(41)22-46-34-37-36-31(20-35-33(42)30-9-6-18-45-30)39(34)21-23-7-4-3-5-8-23/h3-18,29H,19-22H2,1-2H3,(H,35,42)/t29-/m0/s1
• InChIKey: XXAJOELLINBAPN-LJAQVGFWSA-N
• XLogP: 5.34
• TPSA: 124.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.73
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[[4-benzyl-5-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 99660770) is N-[[4-benzyl-5-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[[4-benzyl-5-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4ccco4)n3Cc3ccccc3)[C@H](c3ccc(OC)cc3)C2)cc1.

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

The InChIKey is XXAJOELLINBAPN-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H32N6O5S/c1-43-26-14-10-24(11-15-26)28-19-29(25-12-16-27(44-2)17-13-25)40(38-28)32(41)22-46-34-37-36-31(20-35-33(42)30-9-6-18-45-30)39(34)21-23-7-4-3-5-8-23/h3-18,29H,19-22H2,1-2H3,(H,35,42)/t29-/m0/s1.

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

N-[[4-benzyl-5-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 636.73 g/mol, XLogP of 5.34, 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-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 99660770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).