2-[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-4-yl]-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide

C27H25N7O4S2 — CID 25069928

About 2-[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-4-yl]-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide

2-[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-4-yl]-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 25069928) has the molecular formula C27H25N7O4S2 and a molecular weight of 575.68 g/mol. Its IUPAC name is 2-[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-4-yl]-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-4-yl]-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 25069928
• Molecular Formula: C27H25N7O4S2
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.14
• IUPAC Name: 2-[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-4-yl]-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide
• SMILES: COc1cc(N2CCC(c3nc(C(=O)Nc4nc5ccc(C(=O)c6ccsc6)cc5[nH]4)cs3)CC2)nc(OC)n1
• InChI: InChI=1S/C27H25N7O4S2/c1-37-22-12-21(31-27(32-22)38-2)34-8-5-15(6-9-34)25-28-20(14-40-25)24(36)33-26-29-18-4-3-16(11-19(18)30-26)23(35)17-7-10-39-13-17/h3-4,7,10-15H,5-6,8-9H2,1-2H3,(H2,29,30,33,36)
• InChIKey: BJSHHWPNYDHRGY-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 135.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-4-yl]-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-4-yl]-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide (CID 25069928) is 2-[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-4-yl]-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-4-yl]-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-4-yl]-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide is COc1cc(N2CCC(c3nc(C(=O)Nc4nc5ccc(C(=O)c6ccsc6)cc5[nH]4)cs3)CC2)nc(OC)n1.

What is the InChIKey of 2-[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-4-yl]-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is BJSHHWPNYDHRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O4S2/c1-37-22-12-21(31-27(32-22)38-2)34-8-5-15(6-9-34)25-28-20(14-40-25)24(36)33-26-29-18-4-3-16(11-19(18)30-26)23(35)17-7-10-39-13-17/h3-4,7,10-15H,5-6,8-9H2,1-2H3,(H2,29,30,33,36).

What are the key properties of 2-[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-4-yl]-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide?

2-[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-4-yl]-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 575.68 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-4-yl]-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 25069928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).