4-(4-chlorophenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one

C24H28ClN3OS2 — CID 16938698

About 4-(4-chlorophenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one

4-(4-chlorophenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one (PubChem CID 16938698) has the molecular formula C24H28ClN3OS2 and a molecular weight of 474.10 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
• PubChem CID: 16938698
• Molecular Formula: C24H28ClN3OS2
• Molecular Weight: 474.10 g/mol
• Exact Mass: 473.14
• IUPAC Name: 4-(4-chlorophenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
• SMILES: CC(C)c1cccc2sc(N3CCN(C(=O)CCCSc4ccc(Cl)cc4)CC3)nc12
• InChI: InChI=1S/C24H28ClN3OS2/c1-17(2)20-5-3-6-21-23(20)26-24(31-21)28-14-12-27(13-15-28)22(29)7-4-16-30-19-10-8-18(25)9-11-19/h3,5-6,8-11,17H,4,7,12-16H2,1-2H3
• InChIKey: VUXOHJXTKRPRGJ-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 36.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.10
LogP ≤ 5	6.29
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-(4-chlorophenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?

The IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one (CID 16938698) is 4-(4-chlorophenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one.

What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?

The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one is CC(C)c1cccc2sc(N3CCN(C(=O)CCCSc4ccc(Cl)cc4)CC3)nc12.

What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?

The InChIKey is VUXOHJXTKRPRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3OS2/c1-17(2)20-5-3-6-21-23(20)26-24(31-21)28-14-12-27(13-15-28)22(29)7-4-16-30-19-10-8-18(25)9-11-19/h3,5-6,8-11,17H,4,7,12-16H2,1-2H3.

What are the key properties of 4-(4-chlorophenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?

4-(4-chlorophenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one has a molecular weight of 474.10 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 16938698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).