N-[5-[5-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)pentyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

C29H29N5OS — CID 148877738

About N-[5-[5-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)pentyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

N-[5-[5-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)pentyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (PubChem CID 148877738) has the molecular formula C29H29N5OS and a molecular weight of 495.65 g/mol. Its IUPAC name is N-[5-[5-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)pentyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[5-[5-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)pentyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• PubChem CID: 148877738
• Molecular Formula: C29H29N5OS
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.21
• IUPAC Name: N-[5-[5-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)pentyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)Nc1nnc(CCCCCc2cc3c(nn2)CC(Cc2ccccc2)=C3)s1
• InChI: InChI=1S/C29H29N5OS/c35-27(19-22-12-6-2-7-13-22)30-29-34-33-28(36-29)15-9-3-8-14-25-20-24-17-23(18-26(24)32-31-25)16-21-10-4-1-5-11-21/h1-2,4-7,10-13,17,20H,3,8-9,14-16,18-19H2,(H,30,34,35)
• InChIKey: PCLBBCVFABDYBK-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 80.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)pentyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The IUPAC name of N-[5-[5-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)pentyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (CID 148877738) is N-[5-[5-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)pentyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

What is the SMILES notation for N-[5-[5-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)pentyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The canonical SMILES for N-[5-[5-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)pentyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1nnc(CCCCCc2cc3c(nn2)CC(Cc2ccccc2)=C3)s1.

What is the InChIKey of N-[5-[5-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)pentyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The InChIKey is PCLBBCVFABDYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5OS/c35-27(19-22-12-6-2-7-13-22)30-29-34-33-28(36-29)15-9-3-8-14-25-20-24-17-23(18-26(24)32-31-25)16-21-10-4-1-5-11-21/h1-2,4-7,10-13,17,20H,3,8-9,14-16,18-19H2,(H,30,34,35).

What are the key properties of N-[5-[5-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)pentyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

N-[5-[5-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)pentyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide has a molecular weight of 495.65 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)pentyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 148877738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).