1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea

C14H16F2N4O2 — CID 95567521

IUPAC1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea
SMILESCc1noc(CCNC(=O)N[C@@H](C)c2ccc(F)c(F)c2)n1
InChIInChI=1S/C14H16F2N4O2/c1-8(10-3-4-11(15)12(16)7-10)18-14(21)17-6-5-13-19-9(2)20-22-13/h3-4,7-8H,5-6H2,1-2H3,(H2,17,18,21)/t8-/m0/s1
InChIKeyZCZOXQPOHOOWDB-QMMMGPOBSA-N
MW310.30 g/mol
LogP2.26
Rot. Bonds5

About 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea

1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea (PubChem CID 95567521) has the molecular formula C14H16F2N4O2 and a molecular weight of 310.30 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea
PubChem CID95567521
Molecular FormulaC14H16F2N4O2
Molecular Weight310.30 g/mol
Exact Mass310.12
IUPAC Name1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea
SMILESCc1noc(CCNC(=O)N[C@@H](C)c2ccc(F)c(F)c2)n1
InChIInChI=1S/C14H16F2N4O2/c1-8(10-3-4-11(15)12(16)7-10)18-14(21)17-6-5-13-19-9(2)20-22-13/h3-4,7-8H,5-6H2,1-2H3,(H2,17,18,21)/t8-/m0/s1
InChIKeyZCZOXQPOHOOWDB-QMMMGPOBSA-N
XLogP2.26
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-ethylphenyl)ethyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea
CID 56822950
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]urea
CID 95325838
1-(4-chloro-3-fluorophenyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]ethanamine
CID 103901634
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea
CID 110921864
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(2-methylpropyl)urea
CID 51650211
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea
CID 97048538
2-fluoro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-sulfanylbenzamide
CID 106423395
1-[3-(1-hydroxyethyl)phenyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea
CID 106422671
4-bromo-2,6-difluoro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 71972554
N-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 93247266
1-[1-(3,4-difluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111503722
3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 106420746

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea?
The IUPAC name of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea (CID 95567521) is 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea?
The canonical SMILES for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea is Cc1noc(CCNC(=O)N[C@@H](C)c2ccc(F)c(F)c2)n1.
What is the InChIKey of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea?
The InChIKey is ZCZOXQPOHOOWDB-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H16F2N4O2/c1-8(10-3-4-11(15)12(16)7-10)18-14(21)17-6-5-13-19-9(2)20-22-13/h3-4,7-8H,5-6H2,1-2H3,(H2,17,18,21)/t8-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea?
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea has a molecular weight of 310.30 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea is sourced from PubChem (CID 95567521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).