1-[(2-chlorophenyl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide

C23H26ClN3O2S — CID 100557518

About 1-[(2-chlorophenyl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide

1-[(2-chlorophenyl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide (PubChem CID 100557518) has the molecular formula C23H26ClN3O2S and a molecular weight of 444.00 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-chlorophenyl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
• PubChem CID: 100557518
• Molecular Formula: C23H26ClN3O2S
• Molecular Weight: 444.00 g/mol
• Exact Mass: 443.14
• IUPAC Name: 1-[(2-chlorophenyl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
• SMILES: CC(C)n1c(=O)sc2cc(NC(=O)C3CCN(Cc4ccccc4Cl)CC3)ccc21
• InChI: InChI=1S/C23H26ClN3O2S/c1-15(2)27-20-8-7-18(13-21(20)30-23(27)29)25-22(28)16-9-11-26(12-10-16)14-17-5-3-4-6-19(17)24/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,25,28)
• InChIKey: UBPVNVFHUBNMJA-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.00
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide?

The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide (CID 100557518) is 1-[(2-chlorophenyl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide?

The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide is CC(C)n1c(=O)sc2cc(NC(=O)C3CCN(Cc4ccccc4Cl)CC3)ccc21.

What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide?

The InChIKey is UBPVNVFHUBNMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2S/c1-15(2)27-20-8-7-18(13-21(20)30-23(27)29)25-22(28)16-9-11-26(12-10-16)14-17-5-3-4-6-19(17)24/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,25,28).

What are the key properties of 1-[(2-chlorophenyl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide?

1-[(2-chlorophenyl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide has a molecular weight of 444.00 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 100557518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).