2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

C26H28N4O3S — CID 41215362

About 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 41215362) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 41215362
• Molecular Formula: C26H28N4O3S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.19
• IUPAC Name: 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(C3CCCCC3)o2)cc1
• InChI: InChI=1S/C26H28N4O3S/c1-32-21-14-12-19(13-15-21)23-16-22(18-8-4-2-5-9-18)29-30(23)24(31)17-34-26-28-27-25(33-26)20-10-6-3-7-11-20/h2,4-5,8-9,12-15,20,23H,3,6-7,10-11,16-17H2,1H3/t23-/m1/s1
• InChIKey: NKGIMGHEJYULOE-HSZRJFAPSA-N
• XLogP: 5.60
• TPSA: 80.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 41215362) is 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(C3CCCCC3)o2)cc1.

What is the InChIKey of 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is NKGIMGHEJYULOE-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-32-21-14-12-19(13-15-21)23-16-22(18-8-4-2-5-9-18)29-30(23)24(31)17-34-26-28-27-25(33-26)20-10-6-3-7-11-20/h2,4-5,8-9,12-15,20,23H,3,6-7,10-11,16-17H2,1H3/t23-/m1/s1.

What are the key properties of 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?

2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 476.60 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 41215362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).