[7-(1,3-benzothiazol-4-ylsulfanylamino)-1,3-benzothiazol-4-yl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone

C24H26N4O2S3 — CID 144699607

About [7-(1,3-benzothiazol-4-ylsulfanylamino)-1,3-benzothiazol-4-yl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone

[7-(1,3-benzothiazol-4-ylsulfanylamino)-1,3-benzothiazol-4-yl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone (PubChem CID 144699607) has the molecular formula C24H26N4O2S3 and a molecular weight of 498.70 g/mol. Its IUPAC name is [7-(1,3-benzothiazol-4-ylsulfanylamino)-1,3-benzothiazol-4-yl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [7-(1,3-benzothiazol-4-ylsulfanylamino)-1,3-benzothiazol-4-yl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone
• PubChem CID: 144699607
• Molecular Formula: C24H26N4O2S3
• Molecular Weight: 498.70 g/mol
• Exact Mass: 498.12
• IUPAC Name: [7-(1,3-benzothiazol-4-ylsulfanylamino)-1,3-benzothiazol-4-yl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone
• SMILES: CC(C)CC1(O)CCN(C(=O)c2ccc(NSc3cccc4scnc34)c3scnc23)CC1
• InChI: InChI=1S/C24H26N4O2S3/c1-15(2)12-24(30)8-10-28(11-9-24)23(29)16-6-7-17(22-20(16)25-14-32-22)27-33-19-5-3-4-18-21(19)26-13-31-18/h3-7,13-15,27,30H,8-12H2,1-2H3
• InChIKey: FVWFDFIORZLRLG-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.70
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-(1,3-benzothiazol-4-ylsulfanylamino)-1,3-benzothiazol-4-yl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone?

The IUPAC name of [7-(1,3-benzothiazol-4-ylsulfanylamino)-1,3-benzothiazol-4-yl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone (CID 144699607) is [7-(1,3-benzothiazol-4-ylsulfanylamino)-1,3-benzothiazol-4-yl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone.

What is the SMILES notation for [7-(1,3-benzothiazol-4-ylsulfanylamino)-1,3-benzothiazol-4-yl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone?

The canonical SMILES for [7-(1,3-benzothiazol-4-ylsulfanylamino)-1,3-benzothiazol-4-yl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone is CC(C)CC1(O)CCN(C(=O)c2ccc(NSc3cccc4scnc34)c3scnc23)CC1.

What is the InChIKey of [7-(1,3-benzothiazol-4-ylsulfanylamino)-1,3-benzothiazol-4-yl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone?

The InChIKey is FVWFDFIORZLRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S3/c1-15(2)12-24(30)8-10-28(11-9-24)23(29)16-6-7-17(22-20(16)25-14-32-22)27-33-19-5-3-4-18-21(19)26-13-31-18/h3-7,13-15,27,30H,8-12H2,1-2H3.

What are the key properties of [7-(1,3-benzothiazol-4-ylsulfanylamino)-1,3-benzothiazol-4-yl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone?

[7-(1,3-benzothiazol-4-ylsulfanylamino)-1,3-benzothiazol-4-yl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone has a molecular weight of 498.70 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(1,3-benzothiazol-4-ylsulfanylamino)-1,3-benzothiazol-4-yl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone is sourced from PubChem (CID 144699607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).