2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-1,3-oxazole-4-carbonitrile

C19H16FN3O3 — CID 664710

IUPAC2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(-c2nc(C#N)c(NCc3ccc(F)cc3)o2)cc1OC
InChIInChI=1S/C19H16FN3O3/c1-24-16-8-5-13(9-17(16)25-2)18-23-15(10-21)19(26-18)22-11-12-3-6-14(20)7-4-12/h3-9,22H,11H2,1-2H3
InChIKeySPHBJUZJORINDQ-UHFFFAOYSA-N
MW353.35 g/mol
LogP3.98
Rot. Bonds6

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

2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-1,3-oxazole-4-carbonitrile (PubChem CID 664710) has the molecular formula C19H16FN3O3 and a molecular weight of 353.35 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-1,3-oxazole-4-carbonitrile
PubChem CID664710
Molecular FormulaC19H16FN3O3
Molecular Weight353.35 g/mol
Exact Mass353.12
IUPAC Name2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(-c2nc(C#N)c(NCc3ccc(F)cc3)o2)cc1OC
InChIInChI=1S/C19H16FN3O3/c1-24-16-8-5-13(9-17(16)25-2)18-23-15(10-21)19(26-18)22-11-12-3-6-14(20)7-4-12/h3-9,22H,11H2,1-2H3
InChIKeySPHBJUZJORINDQ-UHFFFAOYSA-N
XLogP3.98
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-fluorophenyl)methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 2408635
2-(3,4-dimethoxyphenyl)-5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile
CID 155943099
2-(4-methoxyphenyl)-5-(pyridin-4-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 17012723
2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile
CID 4750534
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1,3-oxazol-5-amine
CID 16650166
5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 155943072
2-(3,4-dimethoxyphenyl)-5-(4-ethoxyanilino)-1,3-oxazole-4-carbonitrile
CID 18822660
5-[(4-chlorophenyl)methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 693657
5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 163347468
2-(4-tert-butylphenyl)-5-(pyridin-1-ium-4-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 4218608
4-[4-cyano-5-[(4-methoxyphenyl)methylamino]-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 16646253
N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-fluorophenyl)ethanamine
CID 110653113

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-1,3-oxazole-4-carbonitrile (CID 664710) is 2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-1,3-oxazole-4-carbonitrile is COc1ccc(-c2nc(C#N)c(NCc3ccc(F)cc3)o2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-1,3-oxazole-4-carbonitrile?
The InChIKey is SPHBJUZJORINDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3/c1-24-16-8-5-13(9-17(16)25-2)18-23-15(10-21)19(26-18)22-11-12-3-6-14(20)7-4-12/h3-9,22H,11H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-1,3-oxazole-4-carbonitrile?
2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-1,3-oxazole-4-carbonitrile has a molecular weight of 353.35 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 664710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).