(4-benzhydrylpiperazin-1-yl)-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone

C31H34N4OS — CID 90611224

About (4-benzhydrylpiperazin-1-yl)-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone (PubChem CID 90611224) has the molecular formula C31H34N4OS and a molecular weight of 510.71 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: (4-benzhydrylpiperazin-1-yl)-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
• PubChem CID: 90611224
• Molecular Formula: C31H34N4OS
• Molecular Weight: 510.71 g/mol
• Exact Mass: 510.25
• IUPAC Name: (4-benzhydrylpiperazin-1-yl)-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
• SMILES: Cc1ccc2nc(N3CCC(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)CC3)sc2c1
• InChI: InChI=1S/C31H34N4OS/c1-23-12-13-27-28(22-23)37-31(32-27)35-16-14-26(15-17-35)30(36)34-20-18-33(19-21-34)29(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-13,22,26,29H,14-21H2,1H3
• InChIKey: HTRVFIJMTDUNSF-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 39.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.71
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone?

The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone (CID 90611224) is (4-benzhydrylpiperazin-1-yl)-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone.

What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone?

The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone is Cc1ccc2nc(N3CCC(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)CC3)sc2c1.

What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone?

The InChIKey is HTRVFIJMTDUNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4OS/c1-23-12-13-27-28(22-23)37-31(32-27)35-16-14-26(15-17-35)30(36)34-20-18-33(19-21-34)29(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-13,22,26,29H,14-21H2,1H3.

What are the key properties of (4-benzhydrylpiperazin-1-yl)-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone?

(4-benzhydrylpiperazin-1-yl)-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone has a molecular weight of 510.71 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzhydrylpiperazin-1-yl)-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 90611224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).