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

C30H33F2N5O2S — CID 177184538

IUPAC6-[2-tert-butyl-6-(difluoromethyl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one
SMILESCc1ncc(-c2cc3nc(C(C)(C)C)n(-c4cc(C5CCOCC5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)F)s1
InChIInChI=1S/C30H33F2N5O2S/c1-16-33-15-25(40-16)20-13-22-23(14-21(20)27(31)32)37(28(34-22)30(2,3)4)18-11-19(17-7-9-39-10-8-17)26-24(12-18)35(5)29(38)36(26)6/h11-15,17,27H,7-10H2,1-6H3
InChIKeyFUYWLFGAXFJOEH-UHFFFAOYSA-N
MW565.69 g/mol
LogP6.78
Rot. Bonds4

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

6-[2-tert-butyl-6-(difluoromethyl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one (PubChem CID 177184538) has the molecular formula C30H33F2N5O2S and a molecular weight of 565.69 g/mol. Its IUPAC name is 6-[2-tert-butyl-6-(difluoromethyl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one.

Molecular Properties

Compound Name6-[2-tert-butyl-6-(difluoromethyl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one
PubChem CID177184538
Molecular FormulaC30H33F2N5O2S
Molecular Weight565.69 g/mol
Exact Mass565.23
IUPAC Name6-[2-tert-butyl-6-(difluoromethyl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one
SMILESCc1ncc(-c2cc3nc(C(C)(C)C)n(-c4cc(C5CCOCC5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)F)s1
InChIInChI=1S/C30H33F2N5O2S/c1-16-33-15-25(40-16)20-13-22-23(14-21(20)27(31)32)37(28(34-22)30(2,3)4)18-11-19(17-7-9-39-10-8-17)26-24(12-18)35(5)29(38)36(26)6/h11-15,17,27H,7-10H2,1-6H3
InChIKeyFUYWLFGAXFJOEH-UHFFFAOYSA-N
XLogP6.78
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.69
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-Methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine
CID 56960828
4-[3-[[3-(Fluoromethyl)-2-methylphenyl]methyl]-2-methyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]morpholine
CID 90165693
1-[1-[3-(difluoromethyl)-2-(2-methyl-1,3-thiazol-5-yl)quinolin-5-yl]-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]ethanone
CID 163235680
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
6-[2-Tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one
CID 177184501
6-[5-(3,6-dihydro-2H-pyran-4-yl)-6-fluoro-2-(2-methylthiophen-3-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one
CID 177184549
6-[2-Tert-butyl-5-(2-methyl-1,3-thiazol-5-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one
CID 177184550
6-[5-(4-Aminophenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one
CID 177184572
6-[2-Tert-butyl-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one
CID 177184576
6-[6-Fluoro-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one
CID 177184618
6-[6-(Difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-thiomorpholin-4-ylbenzimidazol-2-one
CID 177184700
1,3-Dimethyl-6-[2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-4-(oxan-4-yl)benzimidazol-2-one
CID 177184710

Frequently Asked Questions

What is the IUPAC name of 6-[2-tert-butyl-6-(difluoromethyl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one?
The IUPAC name of 6-[2-tert-butyl-6-(difluoromethyl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one (CID 177184538) is 6-[2-tert-butyl-6-(difluoromethyl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one.
What is the SMILES notation for 6-[2-tert-butyl-6-(difluoromethyl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one?
The canonical SMILES for 6-[2-tert-butyl-6-(difluoromethyl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one is Cc1ncc(-c2cc3nc(C(C)(C)C)n(-c4cc(C5CCOCC5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)F)s1.
What is the InChIKey of 6-[2-tert-butyl-6-(difluoromethyl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one?
The InChIKey is FUYWLFGAXFJOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5O2S/c1-16-33-15-25(40-16)20-13-22-23(14-21(20)27(31)32)37(28(34-22)30(2,3)4)18-11-19(17-7-9-39-10-8-17)26-24(12-18)35(5)29(38)36(26)6/h11-15,17,27H,7-10H2,1-6H3.
What are the key properties of 6-[2-tert-butyl-6-(difluoromethyl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one?
6-[2-tert-butyl-6-(difluoromethyl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one has a molecular weight of 565.69 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-tert-butyl-6-(difluoromethyl)-5-(2-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one is sourced from PubChem (CID 177184538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).