3-(2-chloro-5-fluorophenyl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea

C14H16ClFN4O3 — CID 71920225

IUPAC3-(2-chloro-5-fluorophenyl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea
SMILESCOCCc1noc(CN(C)C(=O)Nc2cc(F)ccc2Cl)n1
InChIInChI=1S/C14H16ClFN4O3/c1-20(8-13-18-12(19-23-13)5-6-22-2)14(21)17-11-7-9(16)3-4-10(11)15/h3-4,7H,5-6,8H2,1-2H3,(H,17,21)
InChIKeyRGQLIFMUABRCBH-UHFFFAOYSA-N
MW342.76 g/mol
LogP2.71
Rot. Bonds6

About 3-(2-chloro-5-fluorophenyl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea

3-(2-chloro-5-fluorophenyl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea (PubChem CID 71920225) has the molecular formula C14H16ClFN4O3 and a molecular weight of 342.76 g/mol. Its IUPAC name is 3-(2-chloro-5-fluorophenyl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-(2-chloro-5-fluorophenyl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea
PubChem CID71920225
Molecular FormulaC14H16ClFN4O3
Molecular Weight342.76 g/mol
Exact Mass342.09
IUPAC Name3-(2-chloro-5-fluorophenyl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea
SMILESCOCCc1noc(CN(C)C(=O)Nc2cc(F)ccc2Cl)n1
InChIInChI=1S/C14H16ClFN4O3/c1-20(8-13-18-12(19-23-13)5-6-22-2)14(21)17-11-7-9(16)3-4-10(11)15/h3-4,7H,5-6,8H2,1-2H3,(H,17,21)
InChIKeyRGQLIFMUABRCBH-UHFFFAOYSA-N
XLogP2.71
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-fluorophenyl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea?
The IUPAC name of 3-(2-chloro-5-fluorophenyl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea (CID 71920225) is 3-(2-chloro-5-fluorophenyl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-(2-chloro-5-fluorophenyl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea?
The canonical SMILES for 3-(2-chloro-5-fluorophenyl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea is COCCc1noc(CN(C)C(=O)Nc2cc(F)ccc2Cl)n1.
What is the InChIKey of 3-(2-chloro-5-fluorophenyl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea?
The InChIKey is RGQLIFMUABRCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4O3/c1-20(8-13-18-12(19-23-13)5-6-22-2)14(21)17-11-7-9(16)3-4-10(11)15/h3-4,7H,5-6,8H2,1-2H3,(H,17,21).
What are the key properties of 3-(2-chloro-5-fluorophenyl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea?
3-(2-chloro-5-fluorophenyl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea has a molecular weight of 342.76 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-fluorophenyl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea is sourced from PubChem (CID 71920225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).