1-[(3,5-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethylbenzimidazol-4-amine

C21H20F2N4O — CID 177247563

IUPAC1-[(3,5-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethylbenzimidazol-4-amine
SMILESCCNc1cc(-c2c(C)noc2C)cc2c1ncn2Cc1cc(F)cc(F)c1
InChIInChI=1S/C21H20F2N4O/c1-4-24-18-7-15(20-12(2)26-28-13(20)3)8-19-21(18)25-11-27(19)10-14-5-16(22)9-17(23)6-14/h5-9,11,24H,4,10H2,1-3H3
InChIKeyUMYIMJGDSDZTIV-UHFFFAOYSA-N
MW382.41 g/mol
LogP5.07
Rot. Bonds5

About 1-[(3,5-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethylbenzimidazol-4-amine

1-[(3,5-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethylbenzimidazol-4-amine (PubChem CID 177247563) has the molecular formula C21H20F2N4O and a molecular weight of 382.41 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethylbenzimidazol-4-amine.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethylbenzimidazol-4-amine
PubChem CID177247563
Molecular FormulaC21H20F2N4O
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC Name1-[(3,5-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethylbenzimidazol-4-amine
SMILESCCNc1cc(-c2c(C)noc2C)cc2c1ncn2Cc1cc(F)cc(F)c1
InChIInChI=1S/C21H20F2N4O/c1-4-24-18-7-15(20-12(2)26-28-13(20)3)8-19-21(18)25-11-27(19)10-14-5-16(22)9-17(23)6-14/h5-9,11,24H,4,10H2,1-3H3
InChIKeyUMYIMJGDSDZTIV-UHFFFAOYSA-N
XLogP5.07
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.41
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[(3,5-difluorophenyl)methyl]indol-6-yl]-3,5-dimethyl-1,2-oxazole
CID 156790234
6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)benzimidazol-4-amine
CID 177247507
3,5-dimethyl-4-[3-[[2-(2-methylpropyl)-4-pyridinyl]methyl]benzimidazol-5-yl]-1,2-oxazole
CID 177247578
4-(1-benzylindol-6-yl)-3,5-dimethyl-1,2-oxazole
CID 156790239
4-(1-benzyl-3-isocyanopyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole
CID 140721848
5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(quinoxalin-6-ylmethyl)pyridin-2-one
CID 76684733
1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluoroanilino)pyridin-2-one
CID 90235051
2-[2-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-propan-2-ylacetamide
CID 171637966
2-[2-[[4-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]phenoxy]-N-methyliodanuidylacetamide
CID 171638163
6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-pyrimidin-2-yl-1H-benzimidazol-4-amine
CID 121293154
1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorophenyl)pyridin-2-one
CID 90234589
4-[3-[1-(2,2-difluoropropyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 130278103

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethylbenzimidazol-4-amine?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethylbenzimidazol-4-amine (CID 177247563) is 1-[(3,5-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethylbenzimidazol-4-amine.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethylbenzimidazol-4-amine?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethylbenzimidazol-4-amine is CCNc1cc(-c2c(C)noc2C)cc2c1ncn2Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethylbenzimidazol-4-amine?
The InChIKey is UMYIMJGDSDZTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O/c1-4-24-18-7-15(20-12(2)26-28-13(20)3)8-19-21(18)25-11-27(19)10-14-5-16(22)9-17(23)6-14/h5-9,11,24H,4,10H2,1-3H3.
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethylbenzimidazol-4-amine?
1-[(3,5-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethylbenzimidazol-4-amine has a molecular weight of 382.41 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethylbenzimidazol-4-amine is sourced from PubChem (CID 177247563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).