4-N-[[4-[3,5-dichloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-N-prop-1-en-2-yl-1,2,5-oxadiazole-3,4-diamine

C21H17Cl2FN6O2 — CID 89039265

IUPAC4-N-[[4-[3,5-dichloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-N-prop-1-en-2-yl-1,2,5-oxadiazole-3,4-diamine
SMILESC=C(C)Nc1nonc1NCc1ccc(-c2cc(Cl)cc(Cl)c2-c2noc(C)n2)cc1F
InChIInChI=1S/C21H17Cl2FN6O2/c1-10(2)26-21-20(29-32-30-21)25-9-13-5-4-12(6-17(13)24)15-7-14(22)8-16(23)18(15)19-27-11(3)31-28-19/h4-8H,1,9H2,2-3H3,(H,25,29)(H,26,30)
InChIKeySIKXFNBTKNEDOF-UHFFFAOYSA-N
MW475.31 g/mol
LogP6.10
Rot. Bonds7

About 4-N-[[4-[3,5-dichloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-N-prop-1-en-2-yl-1,2,5-oxadiazole-3,4-diamine

4-N-[[4-[3,5-dichloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-N-prop-1-en-2-yl-1,2,5-oxadiazole-3,4-diamine (PubChem CID 89039265) has the molecular formula C21H17Cl2FN6O2 and a molecular weight of 475.31 g/mol. Its IUPAC name is 4-N-[[4-[3,5-dichloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-N-prop-1-en-2-yl-1,2,5-oxadiazole-3,4-diamine.

Molecular Properties

Compound Name4-N-[[4-[3,5-dichloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-N-prop-1-en-2-yl-1,2,5-oxadiazole-3,4-diamine
PubChem CID89039265
Molecular FormulaC21H17Cl2FN6O2
Molecular Weight475.31 g/mol
Exact Mass474.08
IUPAC Name4-N-[[4-[3,5-dichloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-N-prop-1-en-2-yl-1,2,5-oxadiazole-3,4-diamine
SMILESC=C(C)Nc1nonc1NCc1ccc(-c2cc(Cl)cc(Cl)c2-c2noc(C)n2)cc1F
InChIInChI=1S/C21H17Cl2FN6O2/c1-10(2)26-21-20(29-32-30-21)25-9-13-5-4-12(6-17(13)24)15-7-14(22)8-16(23)18(15)19-27-11(3)31-28-19/h4-8H,1,9H2,2-3H3,(H,25,29)(H,26,30)
InChIKeySIKXFNBTKNEDOF-UHFFFAOYSA-N
XLogP6.10
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.31
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N-[[4-[3,5-dichloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-N-prop-1-en-2-yl-1,2,5-oxadiazole-3,4-diamine with MolForge

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Related Compounds

1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea
CID 70858904
3-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-oxadiazole
CID 170771267
1-[(1R)-1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2-fluoroacetyl)amino]urea
CID 70858951
3-(4-chlorophenyl)-5-methyl-1,2,4-oxadiazole
CID 684002
3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 30776452
1-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-(1,2-oxazole-5-carbonylamino)urea
CID 70858826
1-[1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea
CID 90904829
3-[[4-[3,5-dichloro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea
CID 89039284
[3-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]-ethylcarbamoyl]oxetan-3-yl]carbamic acid
CID 123599974
1-(3,4-difluorophenyl)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 50778209
(1S)-5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;sulfane
CID 158427563
N-[(2-chlorophenyl)methyl]-6-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)quinolin-2-amine
CID 50754551

Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-[3,5-dichloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-N-prop-1-en-2-yl-1,2,5-oxadiazole-3,4-diamine?
The IUPAC name of 4-N-[[4-[3,5-dichloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-N-prop-1-en-2-yl-1,2,5-oxadiazole-3,4-diamine (CID 89039265) is 4-N-[[4-[3,5-dichloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-N-prop-1-en-2-yl-1,2,5-oxadiazole-3,4-diamine.
What is the SMILES notation for 4-N-[[4-[3,5-dichloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-N-prop-1-en-2-yl-1,2,5-oxadiazole-3,4-diamine?
The canonical SMILES for 4-N-[[4-[3,5-dichloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-N-prop-1-en-2-yl-1,2,5-oxadiazole-3,4-diamine is C=C(C)Nc1nonc1NCc1ccc(-c2cc(Cl)cc(Cl)c2-c2noc(C)n2)cc1F.
What is the InChIKey of 4-N-[[4-[3,5-dichloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-N-prop-1-en-2-yl-1,2,5-oxadiazole-3,4-diamine?
The InChIKey is SIKXFNBTKNEDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN6O2/c1-10(2)26-21-20(29-32-30-21)25-9-13-5-4-12(6-17(13)24)15-7-14(22)8-16(23)18(15)19-27-11(3)31-28-19/h4-8H,1,9H2,2-3H3,(H,25,29)(H,26,30).
What are the key properties of 4-N-[[4-[3,5-dichloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-N-prop-1-en-2-yl-1,2,5-oxadiazole-3,4-diamine?
4-N-[[4-[3,5-dichloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-N-prop-1-en-2-yl-1,2,5-oxadiazole-3,4-diamine has a molecular weight of 475.31 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-[3,5-dichloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-N-prop-1-en-2-yl-1,2,5-oxadiazole-3,4-diamine is sourced from PubChem (CID 89039265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).