5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-1,2-oxazole-4-carboxamide

C29H33Cl2N3O4 — CID 10415364

About 5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-1,2-oxazole-4-carboxamide

5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-1,2-oxazole-4-carboxamide (PubChem CID 10415364) has the molecular formula C29H33Cl2N3O4 and a molecular weight of 558.51 g/mol. Its IUPAC name is 5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-1,2-oxazole-4-carboxamide
• PubChem CID: 10415364
• Molecular Formula: C29H33Cl2N3O4
• Molecular Weight: 558.51 g/mol
• Exact Mass: 557.18
• IUPAC Name: 5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-1,2-oxazole-4-carboxamide
• SMILES: CCN(CC)C1CCC(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C29H33Cl2N3O4/c1-3-34(4-2)20-12-10-19(11-13-20)32-29(35)27-24(15-9-18-8-14-23-25(16-18)37-17-36-23)38-33-28(27)26-21(30)6-5-7-22(26)31/h5-8,14,16,19-20H,3-4,9-13,15,17H2,1-2H3,(H,32,35)
• InChIKey: ZMXSCCKIRGCWFL-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 76.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-1,2-oxazole-4-carboxamide?

The IUPAC name of 5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-1,2-oxazole-4-carboxamide (CID 10415364) is 5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-1,2-oxazole-4-carboxamide?

The canonical SMILES for 5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-1,2-oxazole-4-carboxamide is CCN(CC)C1CCC(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-1,2-oxazole-4-carboxamide?

The InChIKey is ZMXSCCKIRGCWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O4/c1-3-34(4-2)20-12-10-19(11-13-20)32-29(35)27-24(15-9-18-8-14-23-25(16-18)37-17-36-23)38-33-28(27)26-21(30)6-5-7-22(26)31/h5-8,14,16,19-20H,3-4,9-13,15,17H2,1-2H3,(H,32,35).

What are the key properties of 5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-1,2-oxazole-4-carboxamide?

5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-1,2-oxazole-4-carboxamide has a molecular weight of 558.51 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 10415364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).