N-[5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide

C26H32N6O3S — CID 44573503

About N-[5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide

N-[5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 44573503) has the molecular formula C26H32N6O3S and a molecular weight of 508.65 g/mol. Its IUPAC name is N-[5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
• PubChem CID: 44573503
• Molecular Formula: C26H32N6O3S
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.23
• IUPAC Name: N-[5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
• SMILES: CC(C)(O)Cn1c(NC(=O)c2ccc(-c3cn[nH]c3)s2)nc2cc(CN3CCCCC3CO)ccc21
• InChI: InChI=1S/C26H32N6O3S/c1-26(2,35)16-32-21-7-6-17(14-31-10-4-3-5-19(31)15-33)11-20(21)29-25(32)30-24(34)23-9-8-22(36-23)18-12-27-28-13-18/h6-9,11-13,19,33,35H,3-5,10,14-16H2,1-2H3,(H,27,28)(H,29,30,34)
• InChIKey: KMBKOQFKVOAXOC-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 119.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?

The IUPAC name of N-[5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide (CID 44573503) is N-[5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide.

What is the SMILES notation for N-[5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?

The canonical SMILES for N-[5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide is CC(C)(O)Cn1c(NC(=O)c2ccc(-c3cn[nH]c3)s2)nc2cc(CN3CCCCC3CO)ccc21.

What is the InChIKey of N-[5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?

The InChIKey is KMBKOQFKVOAXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3S/c1-26(2,35)16-32-21-7-6-17(14-31-10-4-3-5-19(31)15-33)11-20(21)29-25(32)30-24(34)23-9-8-22(36-23)18-12-27-28-13-18/h6-9,11-13,19,33,35H,3-5,10,14-16H2,1-2H3,(H,27,28)(H,29,30,34).

What are the key properties of N-[5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?

N-[5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 508.65 g/mol, XLogP of 3.86, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 44573503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).