3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile

C20H14N4O2 — CID 139409538

IUPAC3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile
SMILESN#Cc1cccc(COc2cccc3onc(Nc4cccnc4)c23)c1
InChIInChI=1S/C20H14N4O2/c21-11-14-4-1-5-15(10-14)13-25-17-7-2-8-18-19(17)20(24-26-18)23-16-6-3-9-22-12-16/h1-10,12H,13H2,(H,23,24)
InChIKeyBFUUSIOINPMYAU-UHFFFAOYSA-N
MW342.36 g/mol
LogP4.42
Rot. Bonds5

About 3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile

3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile (PubChem CID 139409538) has the molecular formula C20H14N4O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile
PubChem CID139409538
Molecular FormulaC20H14N4O2
Molecular Weight342.36 g/mol
Exact Mass342.11
IUPAC Name3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile
SMILESN#Cc1cccc(COc2cccc3onc(Nc4cccnc4)c23)c1
InChIInChI=1S/C20H14N4O2/c21-11-14-4-1-5-15(10-14)13-25-17-7-2-8-18-19(17)20(24-26-18)23-16-6-3-9-22-12-16/h1-10,12H,13H2,(H,23,24)
InChIKeyBFUUSIOINPMYAU-UHFFFAOYSA-N
XLogP4.42
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile?
The IUPAC name of 3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile (CID 139409538) is 3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile?
The canonical SMILES for 3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile is N#Cc1cccc(COc2cccc3onc(Nc4cccnc4)c23)c1.
What is the InChIKey of 3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile?
The InChIKey is BFUUSIOINPMYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2/c21-11-14-4-1-5-15(10-14)13-25-17-7-2-8-18-19(17)20(24-26-18)23-16-6-3-9-22-12-16/h1-10,12H,13H2,(H,23,24).
What are the key properties of 3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile?
3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile has a molecular weight of 342.36 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 139409538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).