2-[2-[(3R)-4-(3,4-difluorophenyl)-5-oxomorpholin-3-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide

C27H22F2N6O4S — CID 167061503

About 2-[2-[(3R)-4-(3,4-difluorophenyl)-5-oxomorpholin-3-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide

2-[2-[(3R)-4-(3,4-difluorophenyl)-5-oxomorpholin-3-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide (PubChem CID 167061503) has the molecular formula C27H22F2N6O4S and a molecular weight of 564.57 g/mol. Its IUPAC name is 2-[2-[(3R)-4-(3,4-difluorophenyl)-5-oxomorpholin-3-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[(3R)-4-(3,4-difluorophenyl)-5-oxomorpholin-3-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 167061503
• Molecular Formula: C27H22F2N6O4S
• Molecular Weight: 564.57 g/mol
• Exact Mass: 564.14
• IUPAC Name: 2-[2-[(3R)-4-(3,4-difluorophenyl)-5-oxomorpholin-3-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
• SMILES: CNC(=O)c1cnc(-n2c([C@@H]3COCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)s1
• InChI: InChI=1S/C27H22F2N6O4S/c1-13-24(14(2)39-33-13)15-4-7-20-19(8-15)32-25(35(20)27-31-10-22(40-27)26(37)30-3)21-11-38-12-23(36)34(21)16-5-6-17(28)18(29)9-16/h4-10,21H,11-12H2,1-3H3,(H,30,37)/t21-/m0/s1
• InChIKey: YYSAAOHSPCNACI-NRFANRHFSA-N
• XLogP: 4.50
• TPSA: 115.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.57
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R)-4-(3,4-difluorophenyl)-5-oxomorpholin-3-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[2-[(3R)-4-(3,4-difluorophenyl)-5-oxomorpholin-3-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide (CID 167061503) is 2-[2-[(3R)-4-(3,4-difluorophenyl)-5-oxomorpholin-3-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[2-[(3R)-4-(3,4-difluorophenyl)-5-oxomorpholin-3-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[2-[(3R)-4-(3,4-difluorophenyl)-5-oxomorpholin-3-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide is CNC(=O)c1cnc(-n2c([C@@H]3COCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)s1.

What is the InChIKey of 2-[2-[(3R)-4-(3,4-difluorophenyl)-5-oxomorpholin-3-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is YYSAAOHSPCNACI-NRFANRHFSA-N. The full InChI is InChI=1S/C27H22F2N6O4S/c1-13-24(14(2)39-33-13)15-4-7-20-19(8-15)32-25(35(20)27-31-10-22(40-27)26(37)30-3)21-11-38-12-23(36)34(21)16-5-6-17(28)18(29)9-16/h4-10,21H,11-12H2,1-3H3,(H,30,37)/t21-/m0/s1.

What are the key properties of 2-[2-[(3R)-4-(3,4-difluorophenyl)-5-oxomorpholin-3-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide?

2-[2-[(3R)-4-(3,4-difluorophenyl)-5-oxomorpholin-3-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 564.57 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3R)-4-(3,4-difluorophenyl)-5-oxomorpholin-3-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 167061503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).