6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one

C29H31F3N6O2S — CID 177184850

IUPAC6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one
SMILESCc1ncc(-c2cc3nc(C(C)(C)C)n(-c4cc(N5CCOCC5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)(F)F)s1
InChIInChI=1S/C29H31F3N6O2S/c1-16-33-15-24(41-16)18-13-20-21(14-19(18)29(30,31)32)38(26(34-20)28(2,3)4)17-11-22-25(36(6)27(39)35(22)5)23(12-17)37-7-9-40-10-8-37/h11-15H,7-10H2,1-6H3
InChIKeyBJDHFWGLSZANBM-UHFFFAOYSA-N
MW584.67 g/mol
LogP5.80
Rot. Bonds3

About 6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one

6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one (PubChem CID 177184850) has the molecular formula C29H31F3N6O2S and a molecular weight of 584.67 g/mol. Its IUPAC name is 6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one.

Molecular Properties

Compound Name6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one
PubChem CID177184850
Molecular FormulaC29H31F3N6O2S
Molecular Weight584.67 g/mol
Exact Mass584.22
IUPAC Name6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one
SMILESCc1ncc(-c2cc3nc(C(C)(C)C)n(-c4cc(N5CCOCC5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)(F)F)s1
InChIInChI=1S/C29H31F3N6O2S/c1-16-33-15-24(41-16)18-13-20-21(14-19(18)29(30,31)32)38(26(34-20)28(2,3)4)17-11-22-25(36(6)27(39)35(22)5)23(12-17)37-7-9-40-10-8-37/h11-15H,7-10H2,1-6H3
InChIKeyBJDHFWGLSZANBM-UHFFFAOYSA-N
XLogP5.80
TPSA70.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.67
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one with MolForge

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Related Compounds

US10214519, Example 232
CID 134371926
US10214519, Example 233
CID 134371928
US10214519, Example 235
CID 134371929
US10214519, Example 239
CID 134371931
US10214519, Example 241
CID 134371932
US11459321, Example 44
CID 138571195
US11459321, Example 56
CID 138571197
4-[2-Methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine
CID 56960828
5-[4-[1-(2-Methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazole;2,2,2-trifluoroacetic acid
CID 71208508
[5-[4-[1-(2-Methoxyethyl)-6-methylbenzimidazol-2-yl]-1-methylimidazol-2-yl]-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate
CID 71208510
4-[3-[[3-(Fluoromethyl)-2-methylphenyl]methyl]-2-methyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine
CID 90165693
6-[2-Tert-butyl-6-(difluoromethyl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one
CID 177184478

Frequently Asked Questions

What is the IUPAC name of 6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one?
The IUPAC name of 6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one (CID 177184850) is 6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one.
What is the SMILES notation for 6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one?
The canonical SMILES for 6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one is Cc1ncc(-c2cc3nc(C(C)(C)C)n(-c4cc(N5CCOCC5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)(F)F)s1.
What is the InChIKey of 6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one?
The InChIKey is BJDHFWGLSZANBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O2S/c1-16-33-15-24(41-16)18-13-20-21(14-19(18)29(30,31)32)38(26(34-20)28(2,3)4)17-11-22-25(36(6)27(39)35(22)5)23(12-17)37-7-9-40-10-8-37/h11-15H,7-10H2,1-6H3.
What are the key properties of 6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one?
6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one has a molecular weight of 584.67 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one is sourced from PubChem (CID 177184850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).