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

C31H32F2N6OS — CID 123928744

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

N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-[4-(methyliminomethyl)phenyl]imidazol-1-yl]methyl]benzamide (PubChem CID 123928744) has the molecular formula C31H32F2N6OS and a molecular weight of 574.70 g/mol. Its IUPAC name is N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-[4-(methyliminomethyl)phenyl]imidazol-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-[4-(methyliminomethyl)phenyl]imidazol-1-yl]methyl]benzamide
• PubChem CID: 123928744
• Molecular Formula: C31H32F2N6OS
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.23
• IUPAC Name: N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-[4-(methyliminomethyl)phenyl]imidazol-1-yl]methyl]benzamide
• SMILES: C/N=C/c1ccc(-c2cn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCC(F)(F)CC4)CC5)c3)cn2)cc1
• InChI: InChI=1S/C31H32F2N6OS/c1-34-17-21-5-7-23(8-6-21)27-19-38(20-35-27)18-22-3-2-4-24(15-22)29(40)37-30-36-26-10-9-25(16-28(26)41-30)39-13-11-31(32,33)12-14-39/h2-8,15,17,19-20,25H,9-14,16,18H2,1H3,(H,36,37,40)/b34-17+
• InChIKey: QHKAGIUMXGDOCT-KVAAJVFYSA-N
• XLogP: 5.94
• TPSA: 75.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-[4-(methyliminomethyl)phenyl]imidazol-1-yl]methyl]benzamide (CID 123928744) is N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-[4-(methyliminomethyl)phenyl]imidazol-1-yl]methyl]benzamide.

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

The canonical SMILES for N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-[4-(methyliminomethyl)phenyl]imidazol-1-yl]methyl]benzamide is C/N=C/c1ccc(-c2cn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCC(F)(F)CC4)CC5)c3)cn2)cc1.

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

The InChIKey is QHKAGIUMXGDOCT-KVAAJVFYSA-N. The full InChI is InChI=1S/C31H32F2N6OS/c1-34-17-21-5-7-23(8-6-21)27-19-38(20-35-27)18-22-3-2-4-24(15-22)29(40)37-30-36-26-10-9-25(16-28(26)41-30)39-13-11-31(32,33)12-14-39/h2-8,15,17,19-20,25H,9-14,16,18H2,1H3,(H,36,37,40)/b34-17+.

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

N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-[4-(methyliminomethyl)phenyl]imidazol-1-yl]methyl]benzamide has a molecular weight of 574.70 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-[4-(methyliminomethyl)phenyl]imidazol-1-yl]methyl]benzamide is sourced from PubChem (CID 123928744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).