N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazole-2-carboxamide

C24H30Cl2N4O2 — CID 156704235

About N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazole-2-carboxamide

N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazole-2-carboxamide (PubChem CID 156704235) has the molecular formula C24H30Cl2N4O2 and a molecular weight of 477.44 g/mol. Its IUPAC name is N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazole-2-carboxamide
• PubChem CID: 156704235
• Molecular Formula: C24H30Cl2N4O2
• Molecular Weight: 477.44 g/mol
• Exact Mass: 476.17
• IUPAC Name: N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazole-2-carboxamide
• SMILES: O=C(NC12CCC(CCN3CCN(c4cccc(Cl)c4Cl)CC3)(CC1)CC2)c1ncco1
• InChI: InChI=1S/C24H30Cl2N4O2/c25-18-2-1-3-19(20(18)26)30-15-13-29(14-16-30)12-10-23-4-7-24(8-5-23,9-6-23)28-21(31)22-27-11-17-32-22/h1-3,11,17H,4-10,12-16H2,(H,28,31)
• InChIKey: PPFWKCFRQSUDKQ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 61.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.44
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazole-2-carboxamide?

The IUPAC name of N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazole-2-carboxamide (CID 156704235) is N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazole-2-carboxamide.

What is the SMILES notation for N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazole-2-carboxamide?

The canonical SMILES for N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazole-2-carboxamide is O=C(NC12CCC(CCN3CCN(c4cccc(Cl)c4Cl)CC3)(CC1)CC2)c1ncco1.

What is the InChIKey of N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazole-2-carboxamide?

The InChIKey is PPFWKCFRQSUDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N4O2/c25-18-2-1-3-19(20(18)26)30-15-13-29(14-16-30)12-10-23-4-7-24(8-5-23,9-6-23)28-21(31)22-27-11-17-32-22/h1-3,11,17H,4-10,12-16H2,(H,28,31).

What are the key properties of N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazole-2-carboxamide?

N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazole-2-carboxamide has a molecular weight of 477.44 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 156704235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).