[4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(thian-4-yl)azanium

C23H27F2N2OS+ — CID 58775901

IUPAC[4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(thian-4-yl)azanium
SMILESC[N+](C)(Cc1ccc(NC(=O)/C=C/c2cc(F)cc(F)c2)cc1)C1CCSCC1
InChIInChI=1S/C23H26F2N2OS/c1-27(2,22-9-11-29-12-10-22)16-17-3-6-21(7-4-17)26-23(28)8-5-18-13-19(24)15-20(25)14-18/h3-8,13-15,22H,9-12,16H2,1-2H3/p+1/b8-5+
InChIKeyMJYXJECRCWUCHP-VMPITWQZSA-O
MW417.55 g/mol
LogP5.09
Rot. Bonds6

About [4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(thian-4-yl)azanium

[4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(thian-4-yl)azanium (PubChem CID 58775901) has the molecular formula C23H27F2N2OS+ and a molecular weight of 417.55 g/mol. Its IUPAC name is [4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(thian-4-yl)azanium.

Molecular Properties

Compound Name[4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(thian-4-yl)azanium
PubChem CID58775901
Molecular FormulaC23H27F2N2OS+
Molecular Weight417.55 g/mol
Exact Mass417.18
IUPAC Name[4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(thian-4-yl)azanium
SMILESC[N+](C)(Cc1ccc(NC(=O)/C=C/c2cc(F)cc(F)c2)cc1)C1CCSCC1
InChIInChI=1S/C23H26F2N2OS/c1-27(2,22-9-11-29-12-10-22)16-17-3-6-21(7-4-17)26-23(28)8-5-18-13-19(24)15-20(25)14-18/h3-8,13-15,22H,9-12,16H2,1-2H3/p+1/b8-5+
InChIKeyMJYXJECRCWUCHP-VMPITWQZSA-O
XLogP5.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 42632890
cyclohexyl-[[3-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]methyl]-dimethylazanium
CID 74440477
3-(3-fluorophenyl)-N-[4-(hydroxymethyl)phenyl]prop-2-enamide
CID 77042676
[4-[[3-(3-bromophenyl)prop-2-enoylamino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium chloride
CID 74439782
[4-[(6-chloro-8-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(thiolan-3-yl)azanium chloride
CID 87453962
[4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 25267736
(E)-3-(4-fluorophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide
CID 38175849
(E)-N-[4-(cyanomethyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 9193784
(E)-3-(3,4-dichlorophenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enamide
CID 108760689
(E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(4-ethylphenyl)prop-2-enamide
CID 19164284
N-[4-(cyclohexylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 3456876
(E)-3-(3-fluorophenyl)-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide
CID 108933927

Frequently Asked Questions

What is the IUPAC name of [4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(thian-4-yl)azanium?
The IUPAC name of [4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(thian-4-yl)azanium (CID 58775901) is [4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(thian-4-yl)azanium.
What is the SMILES notation for [4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(thian-4-yl)azanium?
The canonical SMILES for [4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(thian-4-yl)azanium is C[N+](C)(Cc1ccc(NC(=O)/C=C/c2cc(F)cc(F)c2)cc1)C1CCSCC1.
What is the InChIKey of [4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(thian-4-yl)azanium?
The InChIKey is MJYXJECRCWUCHP-VMPITWQZSA-O. The full InChI is InChI=1S/C23H26F2N2OS/c1-27(2,22-9-11-29-12-10-22)16-17-3-6-21(7-4-17)26-23(28)8-5-18-13-19(24)15-20(25)14-18/h3-8,13-15,22H,9-12,16H2,1-2H3/p+1/b8-5+.
What are the key properties of [4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(thian-4-yl)azanium?
[4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(thian-4-yl)azanium has a molecular weight of 417.55 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(thian-4-yl)azanium is sourced from PubChem (CID 58775901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).