N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3,4-thiadiazole-2-carboxamide

C29H27FN6O2S — CID 176599650

About N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3,4-thiadiazole-2-carboxamide

N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 176599650) has the molecular formula C29H27FN6O2S and a molecular weight of 542.64 g/mol. Its IUPAC name is N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 176599650
• Molecular Formula: C29H27FN6O2S
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.19
• IUPAC Name: N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: CN1CCC(c2ccc(-c3nnc(C(=O)NC(c4nc5ccccc5[nH]4)c4cc(F)ccc4O)s3)cc2)CC1
• InChI: InChI=1S/C29H27FN6O2S/c1-36-14-12-18(13-15-36)17-6-8-19(9-7-17)28-34-35-29(39-28)27(38)33-25(21-16-20(30)10-11-24(21)37)26-31-22-4-2-3-5-23(22)32-26/h2-11,16,18,25,37H,12-15H2,1H3,(H,31,32)(H,33,38)
• InChIKey: BVXHEFZAUJSGEA-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 176599650) is N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3,4-thiadiazole-2-carboxamide is CN1CCC(c2ccc(-c3nnc(C(=O)NC(c4nc5ccccc5[nH]4)c4cc(F)ccc4O)s3)cc2)CC1.

What is the InChIKey of N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is BVXHEFZAUJSGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O2S/c1-36-14-12-18(13-15-36)17-6-8-19(9-7-17)28-34-35-29(39-28)27(38)33-25(21-16-20(30)10-11-24(21)37)26-31-22-4-2-3-5-23(22)32-26/h2-11,16,18,25,37H,12-15H2,1H3,(H,31,32)(H,33,38).

What are the key properties of N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3,4-thiadiazole-2-carboxamide?

N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 542.64 g/mol, XLogP of 5.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 176599650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).