5-[[4-(2-fluorophenoxy)phenyl]methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile

C21H14FN3O2S — CID 171692000

IUPAC5-[[4-(2-fluorophenoxy)phenyl]methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2cccs2)oc1NCc1ccc(Oc2ccccc2F)cc1
InChIInChI=1S/C21H14FN3O2S/c22-16-4-1-2-5-18(16)26-15-9-7-14(8-10-15)13-24-20-17(12-23)25-21(27-20)19-6-3-11-28-19/h1-11,24H,13H2
InChIKeyCSTJGTRUJQHGKT-UHFFFAOYSA-N
MW391.43 g/mol
LogP5.82
Rot. Bonds6

About 5-[[4-(2-fluorophenoxy)phenyl]methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile

5-[[4-(2-fluorophenoxy)phenyl]methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile (PubChem CID 171692000) has the molecular formula C21H14FN3O2S and a molecular weight of 391.43 g/mol. Its IUPAC name is 5-[[4-(2-fluorophenoxy)phenyl]methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[4-(2-fluorophenoxy)phenyl]methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile
PubChem CID171692000
Molecular FormulaC21H14FN3O2S
Molecular Weight391.43 g/mol
Exact Mass391.08
IUPAC Name5-[[4-(2-fluorophenoxy)phenyl]methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2cccs2)oc1NCc1ccc(Oc2ccccc2F)cc1
InChIInChI=1S/C21H14FN3O2S/c22-16-4-1-2-5-18(16)26-15-9-7-14(8-10-15)13-24-20-17(12-23)25-21(27-20)19-6-3-11-28-19/h1-11,24H,13H2
InChIKeyCSTJGTRUJQHGKT-UHFFFAOYSA-N
XLogP5.82
TPSA71.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.43
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-fluorophenoxy)phenyl]methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[[4-(2-fluorophenoxy)phenyl]methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile (CID 171692000) is 5-[[4-(2-fluorophenoxy)phenyl]methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[[4-(2-fluorophenoxy)phenyl]methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[[4-(2-fluorophenoxy)phenyl]methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2cccs2)oc1NCc1ccc(Oc2ccccc2F)cc1.
What is the InChIKey of 5-[[4-(2-fluorophenoxy)phenyl]methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile?
The InChIKey is CSTJGTRUJQHGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O2S/c22-16-4-1-2-5-18(16)26-15-9-7-14(8-10-15)13-24-20-17(12-23)25-21(27-20)19-6-3-11-28-19/h1-11,24H,13H2.
What are the key properties of 5-[[4-(2-fluorophenoxy)phenyl]methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile?
5-[[4-(2-fluorophenoxy)phenyl]methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile has a molecular weight of 391.43 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-fluorophenoxy)phenyl]methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 171692000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).