N-[6-(4-fluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-[4-[(methylideneamino)methyl]phenyl]triazol-1-yl]methyl]benzamide

C30H32FN7OS — CID 123366856

About N-[6-(4-fluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-[4-[(methylideneamino)methyl]phenyl]triazol-1-yl]methyl]benzamide

N-[6-(4-fluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-[4-[(methylideneamino)methyl]phenyl]triazol-1-yl]methyl]benzamide (PubChem CID 123366856) has the molecular formula C30H32FN7OS and a molecular weight of 557.70 g/mol. Its IUPAC name is N-[6-(4-fluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-[4-[(methylideneamino)methyl]phenyl]triazol-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[6-(4-fluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-[4-[(methylideneamino)methyl]phenyl]triazol-1-yl]methyl]benzamide
• PubChem CID: 123366856
• Molecular Formula: C30H32FN7OS
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.24
• IUPAC Name: N-[6-(4-fluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-[4-[(methylideneamino)methyl]phenyl]triazol-1-yl]methyl]benzamide
• SMILES: C=NCc1ccc(-c2cn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCC(F)CC4)CC5)c3)nn2)cc1
• InChI: InChI=1S/C30H32FN7OS/c1-32-17-20-5-7-22(8-6-20)27-19-38(36-35-27)18-21-3-2-4-23(15-21)29(39)34-30-33-26-10-9-25(16-28(26)40-30)37-13-11-24(31)12-14-37/h2-8,15,19,24-25H,1,9-14,16-18H2,(H,33,34,39)
• InChIKey: BPZDGFRHGVPCCV-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 88.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[6-(4-fluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-[4-[(methylideneamino)methyl]phenyl]triazol-1-yl]methyl]benzamide (CID 123366856) is N-[6-(4-fluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-[4-[(methylideneamino)methyl]phenyl]triazol-1-yl]methyl]benzamide.

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

The canonical SMILES for N-[6-(4-fluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-[4-[(methylideneamino)methyl]phenyl]triazol-1-yl]methyl]benzamide is C=NCc1ccc(-c2cn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCC(F)CC4)CC5)c3)nn2)cc1.

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

The InChIKey is BPZDGFRHGVPCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7OS/c1-32-17-20-5-7-22(8-6-20)27-19-38(36-35-27)18-21-3-2-4-23(15-21)29(39)34-30-33-26-10-9-25(16-28(26)40-30)37-13-11-24(31)12-14-37/h2-8,15,19,24-25H,1,9-14,16-18H2,(H,33,34,39).

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

N-[6-(4-fluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-[4-[(methylideneamino)methyl]phenyl]triazol-1-yl]methyl]benzamide has a molecular weight of 557.70 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(4-fluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-[4-[(methylideneamino)methyl]phenyl]triazol-1-yl]methyl]benzamide is sourced from PubChem (CID 123366856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).