N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide

C26H30N6O3S — CID 121071421

About N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide

N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide (PubChem CID 121071421) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide
• PubChem CID: 121071421
• Molecular Formula: C26H30N6O3S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.21
• IUPAC Name: N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide
• SMILES: CCC(=O)Nc1ccc(C(=O)NCCNC(=O)C2CCCN(c3ccc(-c4cccs4)nn3)C2)cc1
• InChI: InChI=1S/C26H30N6O3S/c1-2-24(33)29-20-9-7-18(8-10-20)25(34)27-13-14-28-26(35)19-5-3-15-32(17-19)23-12-11-21(30-31-23)22-6-4-16-36-22/h4,6-12,16,19H,2-3,5,13-15,17H2,1H3,(H,27,34)(H,28,35)(H,29,33)
• InChIKey: INZHWUMXMFEUJW-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 116.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide?

The IUPAC name of N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide (CID 121071421) is N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide.

What is the SMILES notation for N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide?

The canonical SMILES for N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide is CCC(=O)Nc1ccc(C(=O)NCCNC(=O)C2CCCN(c3ccc(-c4cccs4)nn3)C2)cc1.

What is the InChIKey of N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide?

The InChIKey is INZHWUMXMFEUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-2-24(33)29-20-9-7-18(8-10-20)25(34)27-13-14-28-26(35)19-5-3-15-32(17-19)23-12-11-21(30-31-23)22-6-4-16-36-22/h4,6-12,16,19H,2-3,5,13-15,17H2,1H3,(H,27,34)(H,28,35)(H,29,33).

What are the key properties of N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide?

N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide has a molecular weight of 506.63 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide is sourced from PubChem (CID 121071421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).