2-[4-[4-[[5-[4-[(2-methylpropan-2-yl)oxy]anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid

C27H32N4O5 — CID 68686095

About 2-[4-[4-[[5-[4-[(2-methylpropan-2-yl)oxy]anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid

2-[4-[4-[[5-[4-[(2-methylpropan-2-yl)oxy]anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid (PubChem CID 68686095) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-[4-[4-[[5-[4-[(2-methylpropan-2-yl)oxy]anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[[5-[4-[(2-methylpropan-2-yl)oxy]anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
• PubChem CID: 68686095
• Molecular Formula: C27H32N4O5
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.24
• IUPAC Name: 2-[4-[4-[[5-[4-[(2-methylpropan-2-yl)oxy]anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
• SMILES: CC(C)(C)Oc1ccc(Nc2nnc(C(=O)Nc3ccc(C4CCC(CC(=O)O)CC4)cc3)o2)cc1
• InChI: InChI=1S/C27H32N4O5/c1-27(2,3)36-22-14-12-21(13-15-22)29-26-31-30-25(35-26)24(34)28-20-10-8-19(9-11-20)18-6-4-17(5-7-18)16-23(32)33/h8-15,17-18H,4-7,16H2,1-3H3,(H,28,34)(H,29,31)(H,32,33)
• InChIKey: AAAJULDHWDYFFV-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 126.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-[4-[(2-methylpropan-2-yl)oxy]anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[4-[[5-[4-[(2-methylpropan-2-yl)oxy]anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid (CID 68686095) is 2-[4-[4-[[5-[4-[(2-methylpropan-2-yl)oxy]anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[4-[[5-[4-[(2-methylpropan-2-yl)oxy]anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[4-[[5-[4-[(2-methylpropan-2-yl)oxy]anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid is CC(C)(C)Oc1ccc(Nc2nnc(C(=O)Nc3ccc(C4CCC(CC(=O)O)CC4)cc3)o2)cc1.

What is the InChIKey of 2-[4-[4-[[5-[4-[(2-methylpropan-2-yl)oxy]anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid?

The InChIKey is AAAJULDHWDYFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-27(2,3)36-22-14-12-21(13-15-22)29-26-31-30-25(35-26)24(34)28-20-10-8-19(9-11-20)18-6-4-17(5-7-18)16-23(32)33/h8-15,17-18H,4-7,16H2,1-3H3,(H,28,34)(H,29,31)(H,32,33).

What are the key properties of 2-[4-[4-[[5-[4-[(2-methylpropan-2-yl)oxy]anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid?

2-[4-[4-[[5-[4-[(2-methylpropan-2-yl)oxy]anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid has a molecular weight of 492.58 g/mol, XLogP of 5.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[5-[4-[(2-methylpropan-2-yl)oxy]anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 68686095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).