[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-pentylphenyl)methanone

C26H31ClN4OS — CID 3944440

About [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-pentylphenyl)methanone

[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-pentylphenyl)methanone (PubChem CID 3944440) has the molecular formula C26H31ClN4OS and a molecular weight of 483.08 g/mol. Its IUPAC name is [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-pentylphenyl)methanone.

Molecular Properties

• Compound Name: [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-pentylphenyl)methanone
• PubChem CID: 3944440
• Molecular Formula: C26H31ClN4OS
• Molecular Weight: 483.08 g/mol
• Exact Mass: 482.19
• IUPAC Name: [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-pentylphenyl)methanone
• SMILES: CCCCCc1ccc(C(=O)N2CCCN(c3nc(Cc4ccc(Cl)cc4)ns3)CC2)cc1
• InChI: InChI=1S/C26H31ClN4OS/c1-2-3-4-6-20-7-11-22(12-8-20)25(32)30-15-5-16-31(18-17-30)26-28-24(29-33-26)19-21-9-13-23(27)14-10-21/h7-14H,2-6,15-19H2,1H3
• InChIKey: STALAQLUXDNNGT-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 49.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.08
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-pentylphenyl)methanone?

The IUPAC name of [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-pentylphenyl)methanone (CID 3944440) is [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-pentylphenyl)methanone.

What is the SMILES notation for [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-pentylphenyl)methanone?

The canonical SMILES for [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-pentylphenyl)methanone is CCCCCc1ccc(C(=O)N2CCCN(c3nc(Cc4ccc(Cl)cc4)ns3)CC2)cc1.

What is the InChIKey of [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-pentylphenyl)methanone?

The InChIKey is STALAQLUXDNNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4OS/c1-2-3-4-6-20-7-11-22(12-8-20)25(32)30-15-5-16-31(18-17-30)26-28-24(29-33-26)19-21-9-13-23(27)14-10-21/h7-14H,2-6,15-19H2,1H3.

What are the key properties of [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-pentylphenyl)methanone?

[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-pentylphenyl)methanone has a molecular weight of 483.08 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-pentylphenyl)methanone is sourced from PubChem (CID 3944440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).