3-[4-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide

C29H32N4O5S — CID 87429591

About 3-[4-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide

3-[4-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 87429591) has the molecular formula C29H32N4O5S and a molecular weight of 548.67 g/mol. Its IUPAC name is 3-[4-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[4-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
• PubChem CID: 87429591
• Molecular Formula: C29H32N4O5S
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.21
• IUPAC Name: 3-[4-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
• SMILES: COCC(C)Oc1cc(Oc2ccc(-c3nnc(C4CCCCC4)o3)cc2)cc(C(=O)Nc2nc(C)cs2)c1
• InChI: InChI=1S/C29H32N4O5S/c1-18-17-39-29(30-18)31-26(34)22-13-24(36-19(2)16-35-3)15-25(14-22)37-23-11-9-21(10-12-23)28-33-32-27(38-28)20-7-5-4-6-8-20/h9-15,17,19-20H,4-8,16H2,1-3H3,(H,30,31,34)
• InChIKey: JDALRALFTBHGGX-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 108.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide?

The IUPAC name of 3-[4-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide (CID 87429591) is 3-[4-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 3-[4-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 3-[4-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide is COCC(C)Oc1cc(Oc2ccc(-c3nnc(C4CCCCC4)o3)cc2)cc(C(=O)Nc2nc(C)cs2)c1.

What is the InChIKey of 3-[4-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide?

The InChIKey is JDALRALFTBHGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5S/c1-18-17-39-29(30-18)31-26(34)22-13-24(36-19(2)16-35-3)15-25(14-22)37-23-11-9-21(10-12-23)28-33-32-27(38-28)20-7-5-4-6-8-20/h9-15,17,19-20H,4-8,16H2,1-3H3,(H,30,31,34).

What are the key properties of 3-[4-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide?

3-[4-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 548.67 g/mol, XLogP of 7.01, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 87429591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).