1-(azetidin-3-yl)-N-[[3-prop-2-enoxy-5-[(E)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]methyl]methanamine

C20H22F3N3OS — CID 135174194

IUPAC1-(azetidin-3-yl)-N-[[3-prop-2-enoxy-5-[(E)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]methyl]methanamine
SMILESC=CCOc1cc(/C=C/c2nc(C(F)(F)F)cs2)cc(CNCC2CNC2)c1
InChIInChI=1S/C20H22F3N3OS/c1-2-5-27-17-7-14(3-4-19-26-18(13-28-19)20(21,22)23)6-15(8-17)9-24-10-16-11-25-12-16/h2-4,6-8,13,16,24-25H,1,5,9-12H2/b4-3+
InChIKeyRXHIRDBIRFHMNF-ONEGZZNKSA-N
MW409.48 g/mol
LogP4.21
Rot. Bonds9

About 1-(azetidin-3-yl)-N-[[3-prop-2-enoxy-5-[(E)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]methyl]methanamine

1-(azetidin-3-yl)-N-[[3-prop-2-enoxy-5-[(E)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]methyl]methanamine (PubChem CID 135174194) has the molecular formula C20H22F3N3OS and a molecular weight of 409.48 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-N-[[3-prop-2-enoxy-5-[(E)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(azetidin-3-yl)-N-[[3-prop-2-enoxy-5-[(E)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]methyl]methanamine
PubChem CID135174194
Molecular FormulaC20H22F3N3OS
Molecular Weight409.48 g/mol
Exact Mass409.14
IUPAC Name1-(azetidin-3-yl)-N-[[3-prop-2-enoxy-5-[(E)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]methyl]methanamine
SMILESC=CCOc1cc(/C=C/c2nc(C(F)(F)F)cs2)cc(CNCC2CNC2)c1
InChIInChI=1S/C20H22F3N3OS/c1-2-5-27-17-7-14(3-4-19-26-18(13-28-19)20(21,22)23)6-15(8-17)9-24-10-16-11-25-12-16/h2-4,6-8,13,16,24-25H,1,5,9-12H2/b4-3+
InChIKeyRXHIRDBIRFHMNF-ONEGZZNKSA-N
XLogP4.21
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-N-[[3-prop-2-enoxy-5-[(E)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]methyl]methanamine?
The IUPAC name of 1-(azetidin-3-yl)-N-[[3-prop-2-enoxy-5-[(E)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]methyl]methanamine (CID 135174194) is 1-(azetidin-3-yl)-N-[[3-prop-2-enoxy-5-[(E)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]methyl]methanamine.
What is the SMILES notation for 1-(azetidin-3-yl)-N-[[3-prop-2-enoxy-5-[(E)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]methyl]methanamine?
The canonical SMILES for 1-(azetidin-3-yl)-N-[[3-prop-2-enoxy-5-[(E)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]methyl]methanamine is C=CCOc1cc(/C=C/c2nc(C(F)(F)F)cs2)cc(CNCC2CNC2)c1.
What is the InChIKey of 1-(azetidin-3-yl)-N-[[3-prop-2-enoxy-5-[(E)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]methyl]methanamine?
The InChIKey is RXHIRDBIRFHMNF-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H22F3N3OS/c1-2-5-27-17-7-14(3-4-19-26-18(13-28-19)20(21,22)23)6-15(8-17)9-24-10-16-11-25-12-16/h2-4,6-8,13,16,24-25H,1,5,9-12H2/b4-3+.
What are the key properties of 1-(azetidin-3-yl)-N-[[3-prop-2-enoxy-5-[(E)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]methyl]methanamine?
1-(azetidin-3-yl)-N-[[3-prop-2-enoxy-5-[(E)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]methyl]methanamine has a molecular weight of 409.48 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-N-[[3-prop-2-enoxy-5-[(E)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]methyl]methanamine is sourced from PubChem (CID 135174194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).