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

C24H29N3OS2 — CID 16938672

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

3-(4-methylphenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one (PubChem CID 16938672) has the molecular formula C24H29N3OS2 and a molecular weight of 439.65 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(4-methylphenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
• PubChem CID: 16938672
• Molecular Formula: C24H29N3OS2
• Molecular Weight: 439.65 g/mol
• Exact Mass: 439.18
• IUPAC Name: 3-(4-methylphenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
• SMILES: Cc1ccc(SCCC(=O)N2CCN(c3nc4c(C(C)C)cccc4s3)CC2)cc1
• InChI: InChI=1S/C24H29N3OS2/c1-17(2)20-5-4-6-21-23(20)25-24(30-21)27-14-12-26(13-15-27)22(28)11-16-29-19-9-7-18(3)8-10-19/h4-10,17H,11-16H2,1-3H3
• InChIKey: KKKIRNNFLOCOTI-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 36.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.65
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?

The IUPAC name of 3-(4-methylphenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one (CID 16938672) is 3-(4-methylphenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one.

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

The canonical SMILES for 3-(4-methylphenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one is Cc1ccc(SCCC(=O)N2CCN(c3nc4c(C(C)C)cccc4s3)CC2)cc1.

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

The InChIKey is KKKIRNNFLOCOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS2/c1-17(2)20-5-4-6-21-23(20)25-24(30-21)27-14-12-26(13-15-27)22(28)11-16-29-19-9-7-18(3)8-10-19/h4-10,17H,11-16H2,1-3H3.

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

3-(4-methylphenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one has a molecular weight of 439.65 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylphenyl)sulfanyl-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 16938672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).