N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-[[2-(1-benzothiophen-3-yl)acetyl]amino]-1,3,4-oxadiazole-2-carboxamide

C25H24N6O4S — CID 15981023

About N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-[[2-(1-benzothiophen-3-yl)acetyl]amino]-1,3,4-oxadiazole-2-carboxamide

N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-[[2-(1-benzothiophen-3-yl)acetyl]amino]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 15981023) has the molecular formula C25H24N6O4S and a molecular weight of 504.57 g/mol. Its IUPAC name is N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-[[2-(1-benzothiophen-3-yl)acetyl]amino]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-[[2-(1-benzothiophen-3-yl)acetyl]amino]-1,3,4-oxadiazole-2-carboxamide
• PubChem CID: 15981023
• Molecular Formula: C25H24N6O4S
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.16
• IUPAC Name: N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-[[2-(1-benzothiophen-3-yl)acetyl]amino]-1,3,4-oxadiazole-2-carboxamide
• SMILES: CC(=O)N1CCN(c2ccc(NC(=O)c3nnc(NC(=O)Cc4csc5ccccc45)o3)cc2)CC1
• InChI: InChI=1S/C25H24N6O4S/c1-16(32)30-10-12-31(13-11-30)19-8-6-18(7-9-19)26-23(34)24-28-29-25(35-24)27-22(33)14-17-15-36-21-5-3-2-4-20(17)21/h2-9,15H,10-14H2,1H3,(H,26,34)(H,27,29,33)
• InChIKey: GKLPLZLBYABUJW-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 120.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-[[2-(1-benzothiophen-3-yl)acetyl]amino]-1,3,4-oxadiazole-2-carboxamide?

The IUPAC name of N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-[[2-(1-benzothiophen-3-yl)acetyl]amino]-1,3,4-oxadiazole-2-carboxamide (CID 15981023) is N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-[[2-(1-benzothiophen-3-yl)acetyl]amino]-1,3,4-oxadiazole-2-carboxamide.

What is the SMILES notation for N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-[[2-(1-benzothiophen-3-yl)acetyl]amino]-1,3,4-oxadiazole-2-carboxamide?

The canonical SMILES for N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-[[2-(1-benzothiophen-3-yl)acetyl]amino]-1,3,4-oxadiazole-2-carboxamide is CC(=O)N1CCN(c2ccc(NC(=O)c3nnc(NC(=O)Cc4csc5ccccc45)o3)cc2)CC1.

What is the InChIKey of N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-[[2-(1-benzothiophen-3-yl)acetyl]amino]-1,3,4-oxadiazole-2-carboxamide?

The InChIKey is GKLPLZLBYABUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4S/c1-16(32)30-10-12-31(13-11-30)19-8-6-18(7-9-19)26-23(34)24-28-29-25(35-24)27-22(33)14-17-15-36-21-5-3-2-4-20(17)21/h2-9,15H,10-14H2,1H3,(H,26,34)(H,27,29,33).

What are the key properties of N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-[[2-(1-benzothiophen-3-yl)acetyl]amino]-1,3,4-oxadiazole-2-carboxamide?

N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-[[2-(1-benzothiophen-3-yl)acetyl]amino]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 504.57 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-[[2-(1-benzothiophen-3-yl)acetyl]amino]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 15981023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).