4-[3-methyl-4-[(2-methyloxolan-2-yl)methoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide

C27H31N7O4S — CID 70828044

About 4-[3-methyl-4-[(2-methyloxolan-2-yl)methoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide

4-[3-methyl-4-[(2-methyloxolan-2-yl)methoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide (PubChem CID 70828044) has the molecular formula C27H31N7O4S and a molecular weight of 549.66 g/mol. Its IUPAC name is 4-[3-methyl-4-[(2-methyloxolan-2-yl)methoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[3-methyl-4-[(2-methyloxolan-2-yl)methoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
• PubChem CID: 70828044
• Molecular Formula: C27H31N7O4S
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.22
• IUPAC Name: 4-[3-methyl-4-[(2-methyloxolan-2-yl)methoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
• SMILES: Cn1c(=O)n(-c2csc(C(=O)Nc3cnccc3N3CCNCC3)n2)c2cccc(OCC3(C)CCCO3)c21
• InChI: InChI=1S/C27H31N7O4S/c1-27(8-4-14-38-27)17-37-21-6-3-5-20-23(21)32(2)26(36)34(20)22-16-39-25(31-22)24(35)30-18-15-29-9-7-19(18)33-12-10-28-11-13-33/h3,5-7,9,15-16,28H,4,8,10-14,17H2,1-2H3,(H,30,35)
• InChIKey: SJIJRRJQJZFAEB-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 115.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-[3-methyl-4-[(2-methyloxolan-2-yl)methoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide (CID 70828044) is 4-[3-methyl-4-[(2-methyloxolan-2-yl)methoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide.

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

The canonical SMILES for 4-[3-methyl-4-[(2-methyloxolan-2-yl)methoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide is Cn1c(=O)n(-c2csc(C(=O)Nc3cnccc3N3CCNCC3)n2)c2cccc(OCC3(C)CCCO3)c21.

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

The InChIKey is SJIJRRJQJZFAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4S/c1-27(8-4-14-38-27)17-37-21-6-3-5-20-23(21)32(2)26(36)34(20)22-16-39-25(31-22)24(35)30-18-15-29-9-7-19(18)33-12-10-28-11-13-33/h3,5-7,9,15-16,28H,4,8,10-14,17H2,1-2H3,(H,30,35).

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

4-[3-methyl-4-[(2-methyloxolan-2-yl)methoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide has a molecular weight of 549.66 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-methyl-4-[(2-methyloxolan-2-yl)methoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 70828044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).