1-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea

C23H26FN3O2 — CID 51070626

IUPAC1-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea
SMILESCc1ccc(-c2cc(CN(Cc3ccc(F)cc3)C(=O)NC(C)C)no2)c(C)c1
InChIInChI=1S/C23H26FN3O2/c1-15(2)25-23(28)27(13-18-6-8-19(24)9-7-18)14-20-12-22(29-26-20)21-10-5-16(3)11-17(21)4/h5-12,15H,13-14H2,1-4H3,(H,25,28)
InChIKeyHQMBWZTUDUITLN-UHFFFAOYSA-N
MW395.48 g/mol
LogP5.22
Rot. Bonds6

About 1-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea

1-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea (PubChem CID 51070626) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 1-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea
PubChem CID51070626
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name1-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea
SMILESCc1ccc(-c2cc(CN(Cc3ccc(F)cc3)C(=O)NC(C)C)no2)c(C)c1
InChIInChI=1S/C23H26FN3O2/c1-15(2)25-23(28)27(13-18-6-8-19(24)9-7-18)14-20-12-22(29-26-20)21-10-5-16(3)11-17(21)4/h5-12,15H,13-14H2,1-4H3,(H,25,28)
InChIKeyHQMBWZTUDUITLN-UHFFFAOYSA-N
XLogP5.22
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.48
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea with MolForge

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Related Compounds

1-benzyl-1-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-3-propan-2-ylurea
CID 51070614
N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-4-fluorobenzamide
CID 51070501
N-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 51070364
N-[[5-(2,5-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-2-methyl-N-propylpropanamide
CID 51070279
2-chloro-N-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-N-propylbenzamide
CID 83281968
3-(bromomethyl)-5-(2,4-dimethylphenyl)-1,2-oxazole
CID 79017594
3-butyl-1-[(4-fluorophenyl)methyl]-1-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]urea
CID 46111755
1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea
CID 42669740
1,1-dibenzyl-3-propan-2-ylurea
CID 23988482
3-tert-butyl-1-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-1-propylurea
CID 83281969
4-chloro-N-[(4-fluorophenyl)methyl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide
CID 51070844
2-[5-(4-methylphenyl)-1,2-oxazol-3-yl]-N-propan-2-ylacetamide
CID 16878418

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea (CID 51070626) is 1-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea is Cc1ccc(-c2cc(CN(Cc3ccc(F)cc3)C(=O)NC(C)C)no2)c(C)c1.
What is the InChIKey of 1-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea?
The InChIKey is HQMBWZTUDUITLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2/c1-15(2)25-23(28)27(13-18-6-8-19(24)9-7-18)14-20-12-22(29-26-20)21-10-5-16(3)11-17(21)4/h5-12,15H,13-14H2,1-4H3,(H,25,28).
What are the key properties of 1-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea?
1-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea has a molecular weight of 395.48 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea is sourced from PubChem (CID 51070626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).