2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-2,3-dihydro-1-benzofuran;methane

C39H45N3O2S — CID 158761346

IUPAC2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-2,3-dihydro-1-benzofuran;methane
SMILESC.Cc1ccc2c(c1)CC(C)O2.Cc1ccc2nc(C)[nH]c2c1.Cc1ccc2oc(C)cc2c1.Cc1ccc2sc(C)nc2c1
InChIInChI=1S/C10H12O.C10H10O.C9H10N2.C9H9NS.CH4/c2*1-7-3-4-10-9(5-7)6-8(2)11-10;1-6-3-4-8-9(5-6)11-7(2)10-8;1-6-3-4-9-8(5-6)10-7(2)11-9;/h3-5,8H,6H2,1-2H3;3-6H,1-2H3;3-5H,1-2H3,(H,10,11);3-5H,1-2H3;1H4
InChIKeyIOSCKVUOPVTZSB-UHFFFAOYSA-N
MW619.88 g/mol
LogP11.10
Rot. Bonds

About 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-2,3-dihydro-1-benzofuran;methane

2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-2,3-dihydro-1-benzofuran;methane (PubChem CID 158761346) has the molecular formula C39H45N3O2S and a molecular weight of 619.88 g/mol. Its IUPAC name is 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-2,3-dihydro-1-benzofuran;methane.

Molecular Properties

Compound Name2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-2,3-dihydro-1-benzofuran;methane
PubChem CID158761346
Molecular FormulaC39H45N3O2S
Molecular Weight619.88 g/mol
Exact Mass619.32
IUPAC Name2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-2,3-dihydro-1-benzofuran;methane
SMILESC.Cc1ccc2c(c1)CC(C)O2.Cc1ccc2nc(C)[nH]c2c1.Cc1ccc2oc(C)cc2c1.Cc1ccc2sc(C)nc2c1
InChIInChI=1S/C10H12O.C10H10O.C9H10N2.C9H9NS.CH4/c2*1-7-3-4-10-9(5-7)6-8(2)11-10;1-6-3-4-8-9(5-6)11-7(2)10-8;1-6-3-4-9-8(5-6)10-7(2)11-9;/h3-5,8H,6H2,1-2H3;3-6H,1-2H3;3-5H,1-2H3,(H,10,11);3-5H,1-2H3;1H4
InChIKeyIOSCKVUOPVTZSB-UHFFFAOYSA-N
XLogP11.10
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.88
LogP ≤ 511.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-Dihydrobenzofuran-5-yl)-N-(5-(dimethylcarbamoyl)-1H-benzo[d]imidazol-2-yl)thiazole-4-carboxamide
CID 117795509
N-(5-Benzoyl-1H-1,3-benzodiazol-2-yl)-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide
CID 117795627
2-(2,3-Dihydro-1-benzofuran-5-yl)-N-[5-(thiophene-2-carbonyl)-1H-1,3-benzodiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 121333746
4-cyclohexyl-1-methoxy-2-(2-methylpropyl)benzene;2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole;2-propan-2-yl-6-(trifluoromethyl)-1,3-benzothiazole
CID 157336080
2-(difluoromethyl)-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide
CID 56461992
2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetamide
CID 58156153
2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid
CID 58156182
ethyl 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetate
CID 58156269
2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylacetamide
CID 58156278
1-[2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3H-benzimidazol-5-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)ethanone
CID 58156314
2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N-methylacetamide
CID 58156420
1,3-benzothiazol-6-yl-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59604263

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-2,3-dihydro-1-benzofuran;methane?
The IUPAC name of 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-2,3-dihydro-1-benzofuran;methane (CID 158761346) is 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-2,3-dihydro-1-benzofuran;methane.
What is the SMILES notation for 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-2,3-dihydro-1-benzofuran;methane?
The canonical SMILES for 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-2,3-dihydro-1-benzofuran;methane is C.Cc1ccc2c(c1)CC(C)O2.Cc1ccc2nc(C)[nH]c2c1.Cc1ccc2oc(C)cc2c1.Cc1ccc2sc(C)nc2c1.
What is the InChIKey of 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-2,3-dihydro-1-benzofuran;methane?
The InChIKey is IOSCKVUOPVTZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O.C10H10O.C9H10N2.C9H9NS.CH4/c2*1-7-3-4-10-9(5-7)6-8(2)11-10;1-6-3-4-8-9(5-6)11-7(2)10-8;1-6-3-4-9-8(5-6)10-7(2)11-9;/h3-5,8H,6H2,1-2H3;3-6H,1-2H3;3-5H,1-2H3,(H,10,11);3-5H,1-2H3;1H4.
What are the key properties of 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-2,3-dihydro-1-benzofuran;methane?
2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-2,3-dihydro-1-benzofuran;methane has a molecular weight of 619.88 g/mol, XLogP of 11.10, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-1H-benzimidazole;2,5-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-2,3-dihydro-1-benzofuran;methane is sourced from PubChem (CID 158761346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).