[1-[(1R,2S)-2-ethyl-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone

C31H36N6O3 — CID 68990435

About [1-[(1R,2S)-2-ethyl-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone

[1-[(1R,2S)-2-ethyl-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone (PubChem CID 68990435) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is [1-[(1R,2S)-2-ethyl-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[(1R,2S)-2-ethyl-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone
• PubChem CID: 68990435
• Molecular Formula: C31H36N6O3
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.28
• IUPAC Name: [1-[(1R,2S)-2-ethyl-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone
• SMILES: CC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2Cc2nnc(-c3ccccc3)o2)c1-c1ccccc1
• InChI: InChI=1S/C31H36N6O3/c1-2-31(39)16-10-9-15-25(31)37-21-33-27(28(37)22-11-5-3-6-12-22)30(38)36-18-17-32-20-24(36)19-26-34-35-29(40-26)23-13-7-4-8-14-23/h3-8,11-14,21,24-25,32,39H,2,9-10,15-20H2,1H3/t24-,25-,31+/m1/s1
• InChIKey: ILBNLVOWDFQCAX-UOMUQXIMSA-N
• XLogP: 4.51
• TPSA: 109.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[(1R,2S)-2-ethyl-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone?

The IUPAC name of [1-[(1R,2S)-2-ethyl-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone (CID 68990435) is [1-[(1R,2S)-2-ethyl-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [1-[(1R,2S)-2-ethyl-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone?

The canonical SMILES for [1-[(1R,2S)-2-ethyl-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone is CC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2Cc2nnc(-c3ccccc3)o2)c1-c1ccccc1.

What is the InChIKey of [1-[(1R,2S)-2-ethyl-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone?

The InChIKey is ILBNLVOWDFQCAX-UOMUQXIMSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-2-31(39)16-10-9-15-25(31)37-21-33-27(28(37)22-11-5-3-6-12-22)30(38)36-18-17-32-20-24(36)19-26-34-35-29(40-26)23-13-7-4-8-14-23/h3-8,11-14,21,24-25,32,39H,2,9-10,15-20H2,1H3/t24-,25-,31+/m1/s1.

What are the key properties of [1-[(1R,2S)-2-ethyl-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone?

[1-[(1R,2S)-2-ethyl-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 540.67 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1R,2S)-2-ethyl-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 68990435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).