(E)-3-(3-fluorophenyl)-N-[(2S)-2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl]prop-2-enamide

C23H27FN2O2S — CID 42380029

IUPAC(E)-3-(3-fluorophenyl)-N-[(2S)-2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl]prop-2-enamide
SMILESC[C@@H](CNC(=O)/C=C/c1cccc(F)c1)Oc1cccc(CN2CCSCC2)c1
InChIInChI=1S/C23H27FN2O2S/c1-18(16-25-23(27)9-8-19-4-2-6-21(24)14-19)28-22-7-3-5-20(15-22)17-26-10-12-29-13-11-26/h2-9,14-15,18H,10-13,16-17H2,1H3,(H,25,27)/b9-8+/t18-/m0/s1
InChIKeyXNOXUVFOBVXYBB-BLGFXRMMSA-N
MW414.55 g/mol
LogP3.97
Rot. Bonds8

About (E)-3-(3-fluorophenyl)-N-[(2S)-2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl]prop-2-enamide

(E)-3-(3-fluorophenyl)-N-[(2S)-2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl]prop-2-enamide (PubChem CID 42380029) has the molecular formula C23H27FN2O2S and a molecular weight of 414.55 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-N-[(2S)-2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-N-[(2S)-2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl]prop-2-enamide
PubChem CID42380029
Molecular FormulaC23H27FN2O2S
Molecular Weight414.55 g/mol
Exact Mass414.18
IUPAC Name(E)-3-(3-fluorophenyl)-N-[(2S)-2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl]prop-2-enamide
SMILESC[C@@H](CNC(=O)/C=C/c1cccc(F)c1)Oc1cccc(CN2CCSCC2)c1
InChIInChI=1S/C23H27FN2O2S/c1-18(16-25-23(27)9-8-19-4-2-6-21(24)14-19)28-22-7-3-5-20(15-22)17-26-10-12-29-13-11-26/h2-9,14-15,18H,10-13,16-17H2,1H3,(H,25,27)/b9-8+/t18-/m0/s1
InChIKeyXNOXUVFOBVXYBB-BLGFXRMMSA-N
XLogP3.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[(2R)-2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl]acetamide
CID 42541715
(E)-3-phenyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 10830868
(E)-3-(3-fluorophenyl)-N-[1-(3-methoxyphenyl)propan-2-yl]prop-2-enamide
CID 86941753
(E)-3-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2478274
(E)-3-(3-fluorophenyl)-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]prop-2-enamide
CID 47900188
(E)-3-(3-fluorophenyl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8928608
(E)-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)prop-2-enamide
CID 98732284
(E)-3-(3-fluorophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 46649542
(E)-3-(4-fluorophenyl)-N-[(3-propan-2-yloxyphenyl)methyl]prop-2-enamide
CID 99996359
3-(3-fluorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 77037539
4-[(3-methoxyphenyl)methyl]thiomorpholine
CID 763908
N-(2-amino-2-oxoethyl)-3-(3-fluorophenyl)prop-2-enamide
CID 78911945

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluorophenyl)-N-[(2S)-2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-fluorophenyl)-N-[(2S)-2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl]prop-2-enamide (CID 42380029) is (E)-3-(3-fluorophenyl)-N-[(2S)-2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-N-[(2S)-2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-fluorophenyl)-N-[(2S)-2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl]prop-2-enamide is C[C@@H](CNC(=O)/C=C/c1cccc(F)c1)Oc1cccc(CN2CCSCC2)c1.
What is the InChIKey of (E)-3-(3-fluorophenyl)-N-[(2S)-2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl]prop-2-enamide?
The InChIKey is XNOXUVFOBVXYBB-BLGFXRMMSA-N. The full InChI is InChI=1S/C23H27FN2O2S/c1-18(16-25-23(27)9-8-19-4-2-6-21(24)14-19)28-22-7-3-5-20(15-22)17-26-10-12-29-13-11-26/h2-9,14-15,18H,10-13,16-17H2,1H3,(H,25,27)/b9-8+/t18-/m0/s1.
What are the key properties of (E)-3-(3-fluorophenyl)-N-[(2S)-2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl]prop-2-enamide?
(E)-3-(3-fluorophenyl)-N-[(2S)-2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl]prop-2-enamide has a molecular weight of 414.55 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-N-[(2S)-2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl]prop-2-enamide is sourced from PubChem (CID 42380029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).