N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C28H23N9O2S — CID 25070903

About N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 25070903) has the molecular formula C28H23N9O2S and a molecular weight of 549.62 g/mol. Its IUPAC name is N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 25070903
• Molecular Formula: C28H23N9O2S
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.17
• IUPAC Name: N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(c1ccccc1)c1ccc2nc(NC(=O)c3csc(C4CCN(c5ccnc6ncnn56)CC4)n3)[nH]c2c1
• InChI: InChI=1S/C28H23N9O2S/c38-24(17-4-2-1-3-5-17)19-6-7-20-21(14-19)34-27(33-20)35-25(39)22-15-40-26(32-22)18-9-12-36(13-10-18)23-8-11-29-28-30-16-31-37(23)28/h1-8,11,14-16,18H,9-10,12-13H2,(H2,33,34,35,39)
• InChIKey: FNHVLVHPJMCTOW-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 134.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 25070903) is N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is O=C(c1ccccc1)c1ccc2nc(NC(=O)c3csc(C4CCN(c5ccnc6ncnn56)CC4)n3)[nH]c2c1.

What is the InChIKey of N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is FNHVLVHPJMCTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N9O2S/c38-24(17-4-2-1-3-5-17)19-6-7-20-21(14-19)34-27(33-20)35-25(39)22-15-40-26(32-22)18-9-12-36(13-10-18)23-8-11-29-28-30-16-31-37(23)28/h1-8,11,14-16,18H,9-10,12-13H2,(H2,33,34,35,39).

What are the key properties of N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 549.62 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 25070903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).