1-(1,3-benzodioxol-5-yl)-3-[4-fluoro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea

C22H15FN4O4 — CID 50829919

IUPAC1-(1,3-benzodioxol-5-yl)-3-[4-fluoro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea
SMILESO=C(Nc1ccc2c(c1)OCO2)Nc1ccc(F)c(-c2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C22H15FN4O4/c23-17-8-6-14(24-22(28)25-15-7-9-18-19(11-15)30-12-29-18)10-16(17)21-27-26-20(31-21)13-4-2-1-3-5-13/h1-11H,12H2,(H2,24,25,28)
InChIKeyPGZNQILTPIFPAV-UHFFFAOYSA-N
MW418.38 g/mol
LogP4.92
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-[4-fluoro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea

1-(1,3-benzodioxol-5-yl)-3-[4-fluoro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea (PubChem CID 50829919) has the molecular formula C22H15FN4O4 and a molecular weight of 418.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[4-fluoro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[4-fluoro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea
PubChem CID50829919
Molecular FormulaC22H15FN4O4
Molecular Weight418.38 g/mol
Exact Mass418.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[4-fluoro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea
SMILESO=C(Nc1ccc2c(c1)OCO2)Nc1ccc(F)c(-c2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C22H15FN4O4/c23-17-8-6-14(24-22(28)25-15-7-9-18-19(11-15)30-12-29-18)10-16(17)21-27-26-20(31-21)13-4-2-1-3-5-13/h1-11H,12H2,(H2,24,25,28)
InChIKeyPGZNQILTPIFPAV-UHFFFAOYSA-N
XLogP4.92
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(1,3-benzodioxol-5-yl)-3-[4-fluoro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)urea
CID 6468432
N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 1080106
N-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110392752
1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-fluorophenyl)urea
CID 46860085
1-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-fluorophenyl)urea
CID 6465931
N-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110391340
1-(2,3-dihydro-1H-inden-5-yl)-3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 46384296
1-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)urea
CID 14545057
N-(1,3-benzodioxol-5-ylcarbamoyl)benzamide
CID 35142870
1-(1,3-benzodioxol-5-yl)-3-(3-hydroxyphenyl)urea
CID 108893703
1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 52580627
1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 46388056

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-fluoro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-fluoro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea (CID 50829919) is 1-(1,3-benzodioxol-5-yl)-3-[4-fluoro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[4-fluoro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[4-fluoro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea is O=C(Nc1ccc2c(c1)OCO2)Nc1ccc(F)c(-c2nnc(-c3ccccc3)o2)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[4-fluoro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea?
The InChIKey is PGZNQILTPIFPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O4/c23-17-8-6-14(24-22(28)25-15-7-9-18-19(11-15)30-12-29-18)10-16(17)21-27-26-20(31-21)13-4-2-1-3-5-13/h1-11H,12H2,(H2,24,25,28).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[4-fluoro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[4-fluoro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea has a molecular weight of 418.38 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[4-fluoro-3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea is sourced from PubChem (CID 50829919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).