4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane

C21H20N4OS — CID 160576973

IUPAC4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane
SMILESC.Cc1nc2c(-c3ccc4scnc4c3)cc(-c3c(C)noc3C)cc2[nH]1
InChIInChI=1S/C20H16N4OS.CH4/c1-10-19(11(2)25-24-10)14-6-15(20-17(8-14)22-12(3)23-20)13-4-5-18-16(7-13)21-9-26-18;/h4-9H,1-3H3,(H,22,23);1H4
InChIKeyRBGWCKFVOPUWIZ-UHFFFAOYSA-N
MW376.49 g/mol
LogP6.06
Rot. Bonds2

About 4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane

4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane (PubChem CID 160576973) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane.

Molecular Properties

Compound Name4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane
PubChem CID160576973
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane
SMILESC.Cc1nc2c(-c3ccc4scnc4c3)cc(-c3c(C)noc3C)cc2[nH]1
InChIInChI=1S/C20H16N4OS.CH4/c1-10-19(11(2)25-24-10)14-6-15(20-17(8-14)22-12(3)23-20)13-4-5-18-16(7-13)21-9-26-18;/h4-9H,1-3H3,(H,22,23);1H4
InChIKeyRBGWCKFVOPUWIZ-UHFFFAOYSA-N
XLogP6.06
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.49
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methanamine;2,2,2-trifluoroacetic acid
CID 44525166
6-(1,3-benzothiazol-6-yl)-N-[1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 70978295
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1,3-thiazol-2-yl)methanol
CID 86281481
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-yl-[5-(trifluoromethyl)thiophen-2-yl]methanol
CID 117689388
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-1H-benzimidazol-4-yl]-bis(1,3-thiazol-2-yl)methanol
CID 117692540
(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 134457218
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-4-yl-[5-(trifluoromethyl)thiophen-2-yl]methanol
CID 142799743
1-(3,4-Difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 154948460
(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(methylamino)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one
CID 167061376
2-[2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-5-yl]-N-methylacetamide
CID 167061392
(6S)-6-[1-(5-amino-1,3-thiazol-2-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)piperidin-2-one
CID 167061510
2-[2-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-1,3-thiazol-4-yl]-N-methylacetamide
CID 167061663

Frequently Asked Questions

What is the IUPAC name of 4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane?
The IUPAC name of 4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane (CID 160576973) is 4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane.
What is the SMILES notation for 4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane?
The canonical SMILES for 4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane is C.Cc1nc2c(-c3ccc4scnc4c3)cc(-c3c(C)noc3C)cc2[nH]1.
What is the InChIKey of 4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane?
The InChIKey is RBGWCKFVOPUWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4OS.CH4/c1-10-19(11(2)25-24-10)14-6-15(20-17(8-14)22-12(3)23-20)13-4-5-18-16(7-13)21-9-26-18;/h4-9H,1-3H3,(H,22,23);1H4.
What are the key properties of 4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane?
4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane has a molecular weight of 376.49 g/mol, XLogP of 6.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane is sourced from PubChem (CID 160576973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).