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

C27H22N6O4 — CID 53058442

IUPAC1-[4-[[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(Cn3cnc(-c4nc(-c5ccc6c(c5)OCO6)no4)c3)cc2)cc1
InChIInChI=1S/C27H22N6O4/c1-17-2-7-20(8-3-17)29-27(34)30-21-9-4-18(5-10-21)13-33-14-22(28-15-33)26-31-25(32-37-26)19-6-11-23-24(12-19)36-16-35-23/h2-12,14-15H,13,16H2,1H3,(H2,29,30,34)
InChIKeyIJGSHXRXDYEOTE-UHFFFAOYSA-N
MW494.51 g/mol
LogP5.33
Rot. Bonds6

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

1-[4-[[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(4-methylphenyl)urea (PubChem CID 53058442) has the molecular formula C27H22N6O4 and a molecular weight of 494.51 g/mol. Its IUPAC name is 1-[4-[[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(4-methylphenyl)urea
PubChem CID53058442
Molecular FormulaC27H22N6O4
Molecular Weight494.51 g/mol
Exact Mass494.17
IUPAC Name1-[4-[[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(Cn3cnc(-c4nc(-c5ccc6c(c5)OCO6)no4)c3)cc2)cc1
InChIInChI=1S/C27H22N6O4/c1-17-2-7-20(8-3-17)29-27(34)30-21-9-4-18(5-10-21)13-33-14-22(28-15-33)26-31-25(32-37-26)19-6-11-23-24(12-19)36-16-35-23/h2-12,14-15H,13,16H2,1H3,(H2,29,30,34)
InChIKeyIJGSHXRXDYEOTE-UHFFFAOYSA-N
XLogP5.33
TPSA116.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[4-[[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(4-methylphenyl)urea (CID 53058442) is 1-[4-[[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[4-[[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[4-[[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2ccc(Cn3cnc(-c4nc(-c5ccc6c(c5)OCO6)no4)c3)cc2)cc1.
What is the InChIKey of 1-[4-[[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(4-methylphenyl)urea?
The InChIKey is IJGSHXRXDYEOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O4/c1-17-2-7-20(8-3-17)29-27(34)30-21-9-4-18(5-10-21)13-33-14-22(28-15-33)26-31-25(32-37-26)19-6-11-23-24(12-19)36-16-35-23/h2-12,14-15H,13,16H2,1H3,(H2,29,30,34).
What are the key properties of 1-[4-[[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(4-methylphenyl)urea?
1-[4-[[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(4-methylphenyl)urea has a molecular weight of 494.51 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 53058442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).