2-[4-(2-methylidenemorpholin-4-yl)-2-(trifluoromethyl)phenyl]-N-(5-phenyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide

C29H22F3N5O2S — CID 88946496

About 2-[4-(2-methylidenemorpholin-4-yl)-2-(trifluoromethyl)phenyl]-N-(5-phenyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide

2-[4-(2-methylidenemorpholin-4-yl)-2-(trifluoromethyl)phenyl]-N-(5-phenyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide (PubChem CID 88946496) has the molecular formula C29H22F3N5O2S and a molecular weight of 561.59 g/mol. Its IUPAC name is 2-[4-(2-methylidenemorpholin-4-yl)-2-(trifluoromethyl)phenyl]-N-(5-phenyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(2-methylidenemorpholin-4-yl)-2-(trifluoromethyl)phenyl]-N-(5-phenyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
• PubChem CID: 88946496
• Molecular Formula: C29H22F3N5O2S
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.14
• IUPAC Name: 2-[4-(2-methylidenemorpholin-4-yl)-2-(trifluoromethyl)phenyl]-N-(5-phenyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
• SMILES: C=C1CN(c2ccc(-c3nc4c(C(=O)Nc5ncc(-c6ccccc6)s5)cccc4[nH]3)c(C(F)(F)F)c2)CCO1
• InChI: InChI=1S/C29H22F3N5O2S/c1-17-16-37(12-13-39-17)19-10-11-20(22(14-19)29(30,31)32)26-34-23-9-5-8-21(25(23)35-26)27(38)36-28-33-15-24(40-28)18-6-3-2-4-7-18/h2-11,14-15H,1,12-13,16H2,(H,34,35)(H,33,36,38)
• InChIKey: HXRHSFVONDDMPM-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylidenemorpholin-4-yl)-2-(trifluoromethyl)phenyl]-N-(5-phenyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?

The IUPAC name of 2-[4-(2-methylidenemorpholin-4-yl)-2-(trifluoromethyl)phenyl]-N-(5-phenyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide (CID 88946496) is 2-[4-(2-methylidenemorpholin-4-yl)-2-(trifluoromethyl)phenyl]-N-(5-phenyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide.

What is the SMILES notation for 2-[4-(2-methylidenemorpholin-4-yl)-2-(trifluoromethyl)phenyl]-N-(5-phenyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?

The canonical SMILES for 2-[4-(2-methylidenemorpholin-4-yl)-2-(trifluoromethyl)phenyl]-N-(5-phenyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide is C=C1CN(c2ccc(-c3nc4c(C(=O)Nc5ncc(-c6ccccc6)s5)cccc4[nH]3)c(C(F)(F)F)c2)CCO1.

What is the InChIKey of 2-[4-(2-methylidenemorpholin-4-yl)-2-(trifluoromethyl)phenyl]-N-(5-phenyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?

The InChIKey is HXRHSFVONDDMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N5O2S/c1-17-16-37(12-13-39-17)19-10-11-20(22(14-19)29(30,31)32)26-34-23-9-5-8-21(25(23)35-26)27(38)36-28-33-15-24(40-28)18-6-3-2-4-7-18/h2-11,14-15H,1,12-13,16H2,(H,34,35)(H,33,36,38).

What are the key properties of 2-[4-(2-methylidenemorpholin-4-yl)-2-(trifluoromethyl)phenyl]-N-(5-phenyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?

2-[4-(2-methylidenemorpholin-4-yl)-2-(trifluoromethyl)phenyl]-N-(5-phenyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide has a molecular weight of 561.59 g/mol, XLogP of 6.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-methylidenemorpholin-4-yl)-2-(trifluoromethyl)phenyl]-N-(5-phenyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 88946496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).