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

C31H32N6O5S — CID 98151704

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

N-[[5-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide (PubChem CID 98151704) has the molecular formula C31H32N6O5S and a molecular weight of 600.70 g/mol. Its IUPAC name is N-[[5-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[[5-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
• PubChem CID: 98151704
• Molecular Formula: C31H32N6O5S
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.22
• IUPAC Name: N-[[5-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
• SMILES: COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)COc4ccccc4)n3C)[C@@H](c3ccc(OC)cc3)C2)cc1
• InChI: InChI=1S/C31H32N6O5S/c1-36-28(18-32-29(38)19-42-25-7-5-4-6-8-25)33-34-31(36)43-20-30(39)37-27(22-11-15-24(41-3)16-12-22)17-26(35-37)21-9-13-23(40-2)14-10-21/h4-16,27H,17-20H2,1-3H3,(H,32,38)/t27-/m1/s1
• InChIKey: DIVRZEBXRAPFQL-HHHXNRCGSA-N
• XLogP: 4.00
• TPSA: 120.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[[5-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide (CID 98151704) is N-[[5-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide.

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

The canonical SMILES for N-[[5-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide is COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)COc4ccccc4)n3C)[C@@H](c3ccc(OC)cc3)C2)cc1.

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

The InChIKey is DIVRZEBXRAPFQL-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H32N6O5S/c1-36-28(18-32-29(38)19-42-25-7-5-4-6-8-25)33-34-31(36)43-20-30(39)37-27(22-11-15-24(41-3)16-12-22)17-26(35-37)21-9-13-23(40-2)14-10-21/h4-16,27H,17-20H2,1-3H3,(H,32,38)/t27-/m1/s1.

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

N-[[5-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide has a molecular weight of 600.70 g/mol, XLogP of 4.00, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide is sourced from PubChem (CID 98151704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).