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

C19H18ClFN4O3 — CID 53055325

IUPAC3-(5-chloro-2-methoxyphenyl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea
SMILESCOc1ccc(Cl)cc1NC(=O)N(C)CCc1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H18ClFN4O3/c1-25(19(26)22-15-11-13(20)5-8-16(15)27-2)10-9-17-23-18(28-24-17)12-3-6-14(21)7-4-12/h3-8,11H,9-10H2,1-2H3,(H,22,26)
InChIKeyHIBMWFCHPUPPGG-UHFFFAOYSA-N
MW404.83 g/mol
LogP4.24
Rot. Bonds6

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

3-(5-chloro-2-methoxyphenyl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea (PubChem CID 53055325) has the molecular formula C19H18ClFN4O3 and a molecular weight of 404.83 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea
PubChem CID53055325
Molecular FormulaC19H18ClFN4O3
Molecular Weight404.83 g/mol
Exact Mass404.11
IUPAC Name3-(5-chloro-2-methoxyphenyl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea
SMILESCOc1ccc(Cl)cc1NC(=O)N(C)CCc1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H18ClFN4O3/c1-25(19(26)22-15-11-13(20)5-8-16(15)27-2)10-9-17-23-18(28-24-17)12-3-6-14(21)7-4-12/h3-8,11H,9-10H2,1-2H3,(H,22,26)
InChIKeyHIBMWFCHPUPPGG-UHFFFAOYSA-N
XLogP4.24
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2,4-difluorophenyl)-1-methylurea
CID 53055305
3-(2,4-dimethylphenyl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea
CID 53055339
3-(3-chloro-4-fluorophenyl)-1-methyl-1-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 53055165
N-(2-methoxyethyl)-4-[3-[2-[(2-methoxyphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 50826932
1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-phenylurea
CID 53055270
2-chloro-N-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzamide
CID 53055755
4-[3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide
CID 50826958
3-(3,4-dimethoxyphenyl)-1-[2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea
CID 53055493
N-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-N,3-dimethylbenzamide
CID 53055748
3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50828529
3-(4-chlorophenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50826749
3-(5-tert-butyl-2-methoxyphenyl)-1-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 72869575

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea (CID 53055325) is 3-(5-chloro-2-methoxyphenyl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea is COc1ccc(Cl)cc1NC(=O)N(C)CCc1noc(-c2ccc(F)cc2)n1.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea?
The InChIKey is HIBMWFCHPUPPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O3/c1-25(19(26)22-15-11-13(20)5-8-16(15)27-2)10-9-17-23-18(28-24-17)12-3-6-14(21)7-4-12/h3-8,11H,9-10H2,1-2H3,(H,22,26).
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea?
3-(5-chloro-2-methoxyphenyl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea has a molecular weight of 404.83 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea is sourced from PubChem (CID 53055325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).