(Z)-2-[amino-[[3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfanylphenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]ethenamine

C23H28FN5OS — CID 155466655

IUPAC(Z)-2-[amino-[[3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfanylphenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]ethenamine
SMILESCN1CC(C)(Sc2ccc(-c3ccc(C4=NOC(CN(N)/C=C\N)C4)cc3F)cc2)C1
InChIInChI=1S/C23H28FN5OS/c1-23(14-28(2)15-23)31-19-6-3-16(4-7-19)20-8-5-17(11-21(20)24)22-12-18(30-27-22)13-29(26)10-9-25/h3-11,18H,12-15,25-26H2,1-2H3/b10-9-
InChIKeyMHRIRLYBQGTVJU-KTKRTIGZSA-N
MW441.58 g/mol
LogP3.39
Rot. Bonds7

About (Z)-2-[amino-[[3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfanylphenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]ethenamine

(Z)-2-[amino-[[3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfanylphenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]ethenamine (PubChem CID 155466655) has the molecular formula C23H28FN5OS and a molecular weight of 441.58 g/mol. Its IUPAC name is (Z)-2-[amino-[[3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfanylphenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]ethenamine.

Molecular Properties

Compound Name(Z)-2-[amino-[[3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfanylphenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]ethenamine
PubChem CID155466655
Molecular FormulaC23H28FN5OS
Molecular Weight441.58 g/mol
Exact Mass441.20
IUPAC Name(Z)-2-[amino-[[3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfanylphenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]ethenamine
SMILESCN1CC(C)(Sc2ccc(-c3ccc(C4=NOC(CN(N)/C=C\N)C4)cc3F)cc2)C1
InChIInChI=1S/C23H28FN5OS/c1-23(14-28(2)15-23)31-19-6-3-16(4-7-19)20-8-5-17(11-21(20)24)22-12-18(30-27-22)13-29(26)10-9-25/h3-11,18H,12-15,25-26H2,1-2H3/b10-9-
InChIKeyMHRIRLYBQGTVJU-KTKRTIGZSA-N
XLogP3.39
TPSA80.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-2-[amino-[[3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfanylphenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]ethenamine with MolForge

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Related Compounds

[(5R)-3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfonylphenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 155466595
N-[2-[3-[3-fluoro-4-[4-(2-nitrosopropan-2-yl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-methylsulfanylethyl]formamide
CID 134591173
3-[3-fluoro-4-[2-fluoro-4-[5-[(4-methyltriazol-1-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-5-[(4-methyltriazol-1-yl)methyl]-4,5-dihydro-1,2-oxazole
CID 59749498
[3-(3,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 22022982
(5R)-3-[3-fluoro-4-[6-[3-(fluoromethyl)-1-methylazetidin-3-yl]sulfonyl-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole
CID 163201921
N-[[3-[4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 59749473
2-[4-[2-fluoro-4-[5-(2-methylsulfinylpropyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]acetonitrile
CID 144951918
tert-butyl (1R,5S)-6-[4-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 152801322
[(5R)-3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 124581701
(5R)-3-[3-fluoro-4-[3-(3-methylazetidin-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole
CID 155466603
3-[3-[4-[2-fluoro-4-(2-hydroxypropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide
CID 144951979
[(5R)-3-[3-fluoro-4-[4-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl acetate
CID 59749419

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[amino-[[3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfanylphenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]ethenamine?
The IUPAC name of (Z)-2-[amino-[[3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfanylphenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]ethenamine (CID 155466655) is (Z)-2-[amino-[[3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfanylphenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]ethenamine.
What is the SMILES notation for (Z)-2-[amino-[[3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfanylphenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]ethenamine?
The canonical SMILES for (Z)-2-[amino-[[3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfanylphenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]ethenamine is CN1CC(C)(Sc2ccc(-c3ccc(C4=NOC(CN(N)/C=C\N)C4)cc3F)cc2)C1.
What is the InChIKey of (Z)-2-[amino-[[3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfanylphenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]ethenamine?
The InChIKey is MHRIRLYBQGTVJU-KTKRTIGZSA-N. The full InChI is InChI=1S/C23H28FN5OS/c1-23(14-28(2)15-23)31-19-6-3-16(4-7-19)20-8-5-17(11-21(20)24)22-12-18(30-27-22)13-29(26)10-9-25/h3-11,18H,12-15,25-26H2,1-2H3/b10-9-.
What are the key properties of (Z)-2-[amino-[[3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfanylphenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]ethenamine?
(Z)-2-[amino-[[3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfanylphenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]ethenamine has a molecular weight of 441.58 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[amino-[[3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfanylphenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]ethenamine is sourced from PubChem (CID 155466655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).