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

C25H29ClN4O2S — CID 42664810

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

(4-butoxyphenyl)-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone (PubChem CID 42664810) has the molecular formula C25H29ClN4O2S and a molecular weight of 485.05 g/mol. Its IUPAC name is (4-butoxyphenyl)-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-butoxyphenyl)-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
• PubChem CID: 42664810
• Molecular Formula: C25H29ClN4O2S
• Molecular Weight: 485.05 g/mol
• Exact Mass: 484.17
• IUPAC Name: (4-butoxyphenyl)-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
• SMILES: CCCCOc1ccc(C(=O)N2CCN(c3nc(Cc4ccc(Cl)cc4)ns3)CC2C)cc1
• InChI: InChI=1S/C25H29ClN4O2S/c1-3-4-15-32-22-11-7-20(8-12-22)24(31)30-14-13-29(17-18(30)2)25-27-23(28-33-25)16-19-5-9-21(26)10-6-19/h5-12,18H,3-4,13-17H2,1-2H3
• InChIKey: LTIFRXCXOFQPNJ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 58.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.05
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
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 (4-butoxyphenyl)-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone?

The IUPAC name of (4-butoxyphenyl)-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone (CID 42664810) is (4-butoxyphenyl)-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone.

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

The canonical SMILES for (4-butoxyphenyl)-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone is CCCCOc1ccc(C(=O)N2CCN(c3nc(Cc4ccc(Cl)cc4)ns3)CC2C)cc1.

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

The InChIKey is LTIFRXCXOFQPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2S/c1-3-4-15-32-22-11-7-20(8-12-22)24(31)30-14-13-29(17-18(30)2)25-27-23(28-33-25)16-19-5-9-21(26)10-6-19/h5-12,18H,3-4,13-17H2,1-2H3.

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

(4-butoxyphenyl)-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone has a molecular weight of 485.05 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-butoxyphenyl)-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 42664810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).