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

C14H14F2N4O5 — CID 72843604

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]urea
SMILESCOCCc1nc(CNC(=O)Nc2ccc3c(c2)OC(F)(F)O3)no1
InChIInChI=1S/C14H14F2N4O5/c1-22-5-4-12-19-11(20-25-12)7-17-13(21)18-8-2-3-9-10(6-8)24-14(15,16)23-9/h2-3,6H,4-5,7H2,1H3,(H2,17,18,21)
InChIKeySLGIEBMBYFTWHY-UHFFFAOYSA-N
MW356.29 g/mol
LogP1.90
Rot. Bonds6

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

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]urea (PubChem CID 72843604) has the molecular formula C14H14F2N4O5 and a molecular weight of 356.29 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]urea
PubChem CID72843604
Molecular FormulaC14H14F2N4O5
Molecular Weight356.29 g/mol
Exact Mass356.09
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]urea
SMILESCOCCc1nc(CNC(=O)Nc2ccc3c(c2)OC(F)(F)O3)no1
InChIInChI=1S/C14H14F2N4O5/c1-22-5-4-12-19-11(20-25-12)7-17-13(21)18-8-2-3-9-10(6-8)24-14(15,16)23-9/h2-3,6H,4-5,7H2,1H3,(H2,17,18,21)
InChIKeySLGIEBMBYFTWHY-UHFFFAOYSA-N
XLogP1.90
TPSA107.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(2-methyl-1-benzofuran-5-yl)urea
CID 72864349
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(3-methoxypropyl)thiourea
CID 115573724
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115584060
1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]urea
CID 25050874
5-fluoro-2-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methylamino]-N,N-dimethylbenzamide
CID 167886583
2,2-difluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzodioxol-5-amine
CID 103741999
methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate
CID 112616624
1-(2,6-dimethoxy-3-pyridinyl)-3-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 72863828
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methoxypropyl)acetamide
CID 60673317
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea
CID 118763576
2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide
CID 116816927
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-quinolin-8-ylethyl)urea
CID 51115287

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]urea?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]urea (CID 72843604) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]urea.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]urea?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]urea is COCCc1nc(CNC(=O)Nc2ccc3c(c2)OC(F)(F)O3)no1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]urea?
The InChIKey is SLGIEBMBYFTWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4O5/c1-22-5-4-12-19-11(20-25-12)7-17-13(21)18-8-2-3-9-10(6-8)24-14(15,16)23-9/h2-3,6H,4-5,7H2,1H3,(H2,17,18,21).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]urea?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]urea has a molecular weight of 356.29 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]urea is sourced from PubChem (CID 72843604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).