N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide

C30H27N5OS — CID 90519041

About N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 90519041) has the molecular formula C30H27N5OS and a molecular weight of 505.65 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide
• PubChem CID: 90519041
• Molecular Formula: C30H27N5OS
• Molecular Weight: 505.65 g/mol
• Exact Mass: 505.19
• IUPAC Name: N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(c5cc(-c6ccccc6)ncn5)CC4)cc3)sc2c1
• InChI: InChI=1S/C30H27N5OS/c1-20-7-12-25-27(17-20)37-30(34-25)23-8-10-24(11-9-23)33-29(36)22-13-15-35(16-14-22)28-18-26(31-19-32-28)21-5-3-2-4-6-21/h2-12,17-19,22H,13-16H2,1H3,(H,33,36)
• InChIKey: ONZBOWNXKSGXKB-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.65
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide (CID 90519041) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide.

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

The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide is Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(c5cc(-c6ccccc6)ncn5)CC4)cc3)sc2c1.

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

The InChIKey is ONZBOWNXKSGXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5OS/c1-20-7-12-25-27(17-20)37-30(34-25)23-8-10-24(11-9-23)33-29(36)22-13-15-35(16-14-22)28-18-26(31-19-32-28)21-5-3-2-4-6-21/h2-12,17-19,22H,13-16H2,1H3,(H,33,36).

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

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 505.65 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 90519041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).