N-(4-bromo-3-methylphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

C21H22BrN3OS — CID 90611787

About N-(4-bromo-3-methylphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

N-(4-bromo-3-methylphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (PubChem CID 90611787) has the molecular formula C21H22BrN3OS and a molecular weight of 444.40 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-bromo-3-methylphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
• PubChem CID: 90611787
• Molecular Formula: C21H22BrN3OS
• Molecular Weight: 444.40 g/mol
• Exact Mass: 443.07
• IUPAC Name: N-(4-bromo-3-methylphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
• SMILES: Cc1ccc2nc(N3CCCC(C(=O)Nc4ccc(Br)c(C)c4)C3)sc2c1
• InChI: InChI=1S/C21H22BrN3OS/c1-13-5-8-18-19(10-13)27-21(24-18)25-9-3-4-15(12-25)20(26)23-16-6-7-17(22)14(2)11-16/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,23,26)
• InChIKey: AWWMDVJJYWBMLV-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.40
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?

The IUPAC name of N-(4-bromo-3-methylphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (CID 90611787) is N-(4-bromo-3-methylphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.

What is the SMILES notation for N-(4-bromo-3-methylphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?

The canonical SMILES for N-(4-bromo-3-methylphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is Cc1ccc2nc(N3CCCC(C(=O)Nc4ccc(Br)c(C)c4)C3)sc2c1.

What is the InChIKey of N-(4-bromo-3-methylphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?

The InChIKey is AWWMDVJJYWBMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3OS/c1-13-5-8-18-19(10-13)27-21(24-18)25-9-3-4-15(12-25)20(26)23-16-6-7-17(22)14(2)11-16/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,23,26).

What are the key properties of N-(4-bromo-3-methylphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?

N-(4-bromo-3-methylphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 444.40 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3-methylphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 90611787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).