2-tert-butyl-5-[[(4-fluorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile

C16H17FN4O — CID 170983669

IUPAC2-tert-butyl-5-[[(4-fluorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile
SMILESCN(N=Cc1ccc(F)cc1)c1oc(C(C)(C)C)nc1C#N
InChIInChI=1S/C16H17FN4O/c1-16(2,3)15-20-13(9-18)14(22-15)21(4)19-10-11-5-7-12(17)8-6-11/h5-8,10H,1-4H3
InChIKeyNOXCMORJHFRKRT-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.45
Rot. Bonds3

About 2-tert-butyl-5-[[(4-fluorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile

2-tert-butyl-5-[[(4-fluorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile (PubChem CID 170983669) has the molecular formula C16H17FN4O and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-tert-butyl-5-[[(4-fluorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-5-[[(4-fluorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile
PubChem CID170983669
Molecular FormulaC16H17FN4O
Molecular Weight300.34 g/mol
Exact Mass300.14
IUPAC Name2-tert-butyl-5-[[(4-fluorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile
SMILESCN(N=Cc1ccc(F)cc1)c1oc(C(C)(C)C)nc1C#N
InChIInChI=1S/C16H17FN4O/c1-16(2,3)15-20-13(9-18)14(22-15)21(4)19-10-11-5-7-12(17)8-6-11/h5-8,10H,1-4H3
InChIKeyNOXCMORJHFRKRT-UHFFFAOYSA-N
XLogP3.45
TPSA65.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[[(4-fluorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-tert-butyl-5-[[(4-fluorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile (CID 170983669) is 2-tert-butyl-5-[[(4-fluorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-tert-butyl-5-[[(4-fluorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-tert-butyl-5-[[(4-fluorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile is CN(N=Cc1ccc(F)cc1)c1oc(C(C)(C)C)nc1C#N.
What is the InChIKey of 2-tert-butyl-5-[[(4-fluorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile?
The InChIKey is NOXCMORJHFRKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O/c1-16(2,3)15-20-13(9-18)14(22-15)21(4)19-10-11-5-7-12(17)8-6-11/h5-8,10H,1-4H3.
What are the key properties of 2-tert-butyl-5-[[(4-fluorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile?
2-tert-butyl-5-[[(4-fluorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile has a molecular weight of 300.34 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[[(4-fluorophenyl)methylideneamino]-methylamino]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 170983669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).