1-[1-[4-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one

C25H28ClF3N4O3S — CID 86755581

About 1-[1-[4-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one

1-[1-[4-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one (PubChem CID 86755581) has the molecular formula C25H28ClF3N4O3S and a molecular weight of 557.04 g/mol. Its IUPAC name is 1-[1-[4-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one.

Molecular Properties

• Compound Name: 1-[1-[4-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one
• PubChem CID: 86755581
• Molecular Formula: C25H28ClF3N4O3S
• Molecular Weight: 557.04 g/mol
• Exact Mass: 556.15
• IUPAC Name: 1-[1-[4-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one
• SMILES: O=c1n(CC(F)(F)F)c2ccccc2n1C1CCN(CCCCN2Cc3cc(Cl)ccc3S2(=O)=O)CC1
• InChI: InChI=1S/C25H28ClF3N4O3S/c26-19-7-8-23-18(15-19)16-31(37(23,35)36)12-4-3-11-30-13-9-20(10-14-30)33-22-6-2-1-5-21(22)32(24(33)34)17-25(27,28)29/h1-2,5-8,15,20H,3-4,9-14,16-17H2
• InChIKey: XYKHLTFVXLGKMK-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 67.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.04
LogP ≤ 5	4.64
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 1-[1-[4-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one?

The IUPAC name of 1-[1-[4-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one (CID 86755581) is 1-[1-[4-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one.

What is the SMILES notation for 1-[1-[4-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one?

The canonical SMILES for 1-[1-[4-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one is O=c1n(CC(F)(F)F)c2ccccc2n1C1CCN(CCCCN2Cc3cc(Cl)ccc3S2(=O)=O)CC1.

What is the InChIKey of 1-[1-[4-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one?

The InChIKey is XYKHLTFVXLGKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF3N4O3S/c26-19-7-8-23-18(15-19)16-31(37(23,35)36)12-4-3-11-30-13-9-20(10-14-30)33-22-6-2-1-5-21(22)32(24(33)34)17-25(27,28)29/h1-2,5-8,15,20H,3-4,9-14,16-17H2.

What are the key properties of 1-[1-[4-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one?

1-[1-[4-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one has a molecular weight of 557.04 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-(5-chloro-1,1-dioxo-3H-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one is sourced from PubChem (CID 86755581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).