3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

C30H28F2N6OS — CID 87426129

About 3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 87426129) has the molecular formula C30H28F2N6OS and a molecular weight of 558.66 g/mol. Its IUPAC name is 3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
• PubChem CID: 87426129
• Molecular Formula: C30H28F2N6OS
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.20
• IUPAC Name: 3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
• SMILES: N#Cc1ccc(-c2cnc(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCC(F)(F)CC4)CC5)c3)[nH]2)cc1
• InChI: InChI=1S/C30H28F2N6OS/c31-30(32)10-12-38(13-11-30)23-8-9-24-26(16-23)40-29(36-24)37-28(39)22-3-1-2-20(14-22)15-27-34-18-25(35-27)21-6-4-19(17-33)5-7-21/h1-7,14,18,23H,8-13,15-16H2,(H,34,35)(H,36,37,39)
• InChIKey: YWQODIVVUPCGHR-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 97.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

The IUPAC name of 3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 87426129) is 3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

What is the SMILES notation for 3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

The canonical SMILES for 3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is N#Cc1ccc(-c2cnc(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCC(F)(F)CC4)CC5)c3)[nH]2)cc1.

What is the InChIKey of 3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

The InChIKey is YWQODIVVUPCGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6OS/c31-30(32)10-12-38(13-11-30)23-8-9-24-26(16-23)40-29(36-24)37-28(39)22-3-1-2-20(14-22)15-27-34-18-25(35-27)21-6-4-19(17-33)5-7-21/h1-7,14,18,23H,8-13,15-16H2,(H,34,35)(H,36,37,39).

What are the key properties of 3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 558.66 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(4-cyanophenyl)-1H-imidazol-2-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 87426129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).