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

C18H16N4O4 — CID 50778268

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea
SMILESCc1nc(-c2ccc(NC(=O)NCc3ccc4c(c3)OCO4)cc2)no1
InChIInChI=1S/C18H16N4O4/c1-11-20-17(22-26-11)13-3-5-14(6-4-13)21-18(23)19-9-12-2-7-15-16(8-12)25-10-24-15/h2-8H,9-10H2,1H3,(H2,19,21,23)
InChIKeyXICXFRGOQYISEJ-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.10
Rot. Bonds4

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

1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea (PubChem CID 50778268) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea
PubChem CID50778268
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea
SMILESCc1nc(-c2ccc(NC(=O)NCc3ccc4c(c3)OCO4)cc2)no1
InChIInChI=1S/C18H16N4O4/c1-11-20-17(22-26-11)13-3-5-14(6-4-13)21-18(23)19-9-12-2-7-15-16(8-12)25-10-24-15/h2-8H,9-10H2,1H3,(H2,19,21,23)
InChIKeyXICXFRGOQYISEJ-UHFFFAOYSA-N
XLogP3.10
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea
CID 893486
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethyl)phenyl]urea
CID 119049625
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 38205496
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
CID 2738946
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea
CID 51168538
3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-5-methyl-1,2,4-oxadiazole
CID 17436419
1-(1,3-benzodioxol-5-ylmethyl)-3-quinolin-3-ylurea
CID 175700636
1-cyclopropyl-3-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]urea
CID 166265848
butyl 4-(1,3-benzodioxol-5-ylmethylcarbamoylamino)benzoate
CID 3806623
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 17249590

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea (CID 50778268) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea is Cc1nc(-c2ccc(NC(=O)NCc3ccc4c(c3)OCO4)cc2)no1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea?
The InChIKey is XICXFRGOQYISEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-11-20-17(22-26-11)13-3-5-14(6-4-13)21-18(23)19-9-12-2-7-15-16(8-12)25-10-24-15/h2-8H,9-10H2,1H3,(H2,19,21,23).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea has a molecular weight of 352.35 g/mol, XLogP of 3.10, 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-ylmethyl)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea is sourced from PubChem (CID 50778268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).