4-[3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide

C26H29N7O4S — CID 59635375

About 4-[3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide

4-[3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide (PubChem CID 59635375) has the molecular formula C26H29N7O4S and a molecular weight of 535.63 g/mol. Its IUPAC name is 4-[3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
• PubChem CID: 59635375
• Molecular Formula: C26H29N7O4S
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.20
• IUPAC Name: 4-[3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
• SMILES: Cn1c(=O)n(-c2csc(C(=O)Nc3cnccc3N3CCNCC3)n2)c2cccc(OC[C@H]3CCCO3)c21
• InChI: InChI=1S/C26H29N7O4S/c1-31-23-20(5-2-6-21(23)37-15-17-4-3-13-36-17)33(26(31)35)22-16-38-25(30-22)24(34)29-18-14-28-8-7-19(18)32-11-9-27-10-12-32/h2,5-8,14,16-17,27H,3-4,9-13,15H2,1H3,(H,29,34)/t17-/m1/s1
• InChIKey: BEWQHIGZTIYQQS-QGZVFWFLSA-N
• XLogP: 2.40
• TPSA: 115.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?

The IUPAC name of 4-[3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide (CID 59635375) is 4-[3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 4-[3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?

The canonical SMILES for 4-[3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide is Cn1c(=O)n(-c2csc(C(=O)Nc3cnccc3N3CCNCC3)n2)c2cccc(OC[C@H]3CCCO3)c21.

What is the InChIKey of 4-[3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?

The InChIKey is BEWQHIGZTIYQQS-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H29N7O4S/c1-31-23-20(5-2-6-21(23)37-15-17-4-3-13-36-17)33(26(31)35)22-16-38-25(30-22)24(34)29-18-14-28-8-7-19(18)32-11-9-27-10-12-32/h2,5-8,14,16-17,27H,3-4,9-13,15H2,1H3,(H,29,34)/t17-/m1/s1.

What are the key properties of 4-[3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide?

4-[3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide has a molecular weight of 535.63 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-methyl-2-oxo-4-[[(2R)-oxolan-2-yl]methoxy]benzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 59635375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).