5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1,3-benzoxazol-2-amine

C20H14F2N6O2 — CID 162722174

IUPAC5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)cn3)ccc2o1
InChIInChI=1S/C20H14F2N6O2/c21-17(22)19-27-26-18(30-19)12-3-1-11(2-4-12)8-28-9-15(24-10-28)13-5-6-16-14(7-13)25-20(23)29-16/h1-7,9-10,17H,8H2,(H2,23,25)
InChIKeyRNNQLKJGMDUKGO-UHFFFAOYSA-N
MW408.37 g/mol
LogP4.31
Rot. Bonds5

About 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1,3-benzoxazol-2-amine

5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1,3-benzoxazol-2-amine (PubChem CID 162722174) has the molecular formula C20H14F2N6O2 and a molecular weight of 408.37 g/mol. Its IUPAC name is 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1,3-benzoxazol-2-amine
PubChem CID162722174
Molecular FormulaC20H14F2N6O2
Molecular Weight408.37 g/mol
Exact Mass408.11
IUPAC Name5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)cn3)ccc2o1
InChIInChI=1S/C20H14F2N6O2/c21-17(22)19-27-26-18(30-19)12-3-1-11(2-4-12)8-28-9-15(24-10-28)13-5-6-16-14(7-13)25-20(23)29-16/h1-7,9-10,17H,8H2,(H2,23,25)
InChIKeyRNNQLKJGMDUKGO-UHFFFAOYSA-N
XLogP4.31
TPSA108.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1,3-benzoxazol-2-amine (CID 162722174) is 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1,3-benzoxazol-2-amine is Nc1nc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)cn3)ccc2o1.
What is the InChIKey of 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1,3-benzoxazol-2-amine?
The InChIKey is RNNQLKJGMDUKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N6O2/c21-17(22)19-27-26-18(30-19)12-3-1-11(2-4-12)8-28-9-15(24-10-28)13-5-6-16-14(7-13)25-20(23)29-16/h1-7,9-10,17H,8H2,(H2,23,25).
What are the key properties of 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1,3-benzoxazol-2-amine?
5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1,3-benzoxazol-2-amine has a molecular weight of 408.37 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 162722174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).