2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide

C27H24ClN5O2 — CID 53319415

About 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide

2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide (PubChem CID 53319415) has the molecular formula C27H24ClN5O2 and a molecular weight of 485.98 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
• PubChem CID: 53319415
• Molecular Formula: C27H24ClN5O2
• Molecular Weight: 485.98 g/mol
• Exact Mass: 485.16
• IUPAC Name: 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
• SMILES: Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5ccc(Cl)cc5)CC4)cc3)oc12
• InChI: InChI=1S/C27H24ClN5O2/c1-18-14-19(16-29)15-24-26(18)35-27(31-24)20-2-6-22(7-3-20)30-25(34)17-32-10-12-33(13-11-32)23-8-4-21(28)5-9-23/h2-9,14-15H,10-13,17H2,1H3,(H,30,34)
• InChIKey: ICUDJWVKBINSLF-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 85.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.98
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide?

The IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide (CID 53319415) is 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide.

What is the SMILES notation for 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide?

The canonical SMILES for 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide is Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5ccc(Cl)cc5)CC4)cc3)oc12.

What is the InChIKey of 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide?

The InChIKey is ICUDJWVKBINSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O2/c1-18-14-19(16-29)15-24-26(18)35-27(31-24)20-2-6-22(7-3-20)30-25(34)17-32-10-12-33(13-11-32)23-8-4-21(28)5-9-23/h2-9,14-15H,10-13,17H2,1H3,(H,30,34).

What are the key properties of 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide?

2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide has a molecular weight of 485.98 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 53319415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).