N-[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-phenyl-1-prop-2-enoylpiperidine-4-carboxamide

C22H23FN2O3S — CID 167765069

IUPACN-[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-phenyl-1-prop-2-enoylpiperidine-4-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)N=S(C)(=O)c2cccc(F)c2)(c2ccccc2)CC1
InChIInChI=1S/C22H23FN2O3S/c1-3-20(26)25-14-12-22(13-15-25,17-8-5-4-6-9-17)21(27)24-29(2,28)19-11-7-10-18(23)16-19/h3-11,16H,1,12-15H2,2H3
InChIKeyKQZQIWPSRXZDKK-UHFFFAOYSA-N
MW414.50 g/mol
LogP3.56
Rot. Bonds4

About N-[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-phenyl-1-prop-2-enoylpiperidine-4-carboxamide

N-[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-phenyl-1-prop-2-enoylpiperidine-4-carboxamide (PubChem CID 167765069) has the molecular formula C22H23FN2O3S and a molecular weight of 414.50 g/mol. Its IUPAC name is N-[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-phenyl-1-prop-2-enoylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-phenyl-1-prop-2-enoylpiperidine-4-carboxamide
PubChem CID167765069
Molecular FormulaC22H23FN2O3S
Molecular Weight414.50 g/mol
Exact Mass414.14
IUPAC NameN-[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-phenyl-1-prop-2-enoylpiperidine-4-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)N=S(C)(=O)c2cccc(F)c2)(c2ccccc2)CC1
InChIInChI=1S/C22H23FN2O3S/c1-3-20(26)25-14-12-22(13-15-25,17-8-5-4-6-9-17)21(27)24-29(2,28)19-11-7-10-18(23)16-19/h3-11,16H,1,12-15H2,2H3
InChIKeyKQZQIWPSRXZDKK-UHFFFAOYSA-N
XLogP3.56
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-1-(3-fluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide
CID 89308033
N-(3-methyl-2,4-dioxoimidazolidin-1-yl)-4-phenyl-1-prop-2-enoylpiperidine-4-carboxamide
CID 166405919
(E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9369520
1-[4-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl]-4-phenylpiperidin-1-yl]prop-2-en-1-one
CID 166407399
1-(3-fluorophenyl)sulfonyl-4-phenylpiperidin-4-amine
CID 123166621
1-[4-[(3S)-3-methylthiomorpholine-4-carbonyl]-4-phenylpiperidin-1-yl]prop-2-en-1-one
CID 167766544
tert-butyl 1-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)azetidine-3-carboxylate
CID 154802583
4-fluoro-4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]piperidine-1-carboxylic acid
CID 122424258
1-ethyl-4-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)-1,4-diazepan-2-one
CID 166405931
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 166405977
(3aS,7aR)-1-methyl-5-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 167875693
benzyl (2R)-2-[(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)amino]propanoate
CID 166412679

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-phenyl-1-prop-2-enoylpiperidine-4-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-phenyl-1-prop-2-enoylpiperidine-4-carboxamide (CID 167765069) is N-[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-phenyl-1-prop-2-enoylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-phenyl-1-prop-2-enoylpiperidine-4-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-phenyl-1-prop-2-enoylpiperidine-4-carboxamide is C=CC(=O)N1CCC(C(=O)N=S(C)(=O)c2cccc(F)c2)(c2ccccc2)CC1.
What is the InChIKey of N-[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-phenyl-1-prop-2-enoylpiperidine-4-carboxamide?
The InChIKey is KQZQIWPSRXZDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3S/c1-3-20(26)25-14-12-22(13-15-25,17-8-5-4-6-9-17)21(27)24-29(2,28)19-11-7-10-18(23)16-19/h3-11,16H,1,12-15H2,2H3.
What are the key properties of N-[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-phenyl-1-prop-2-enoylpiperidine-4-carboxamide?
N-[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-phenyl-1-prop-2-enoylpiperidine-4-carboxamide has a molecular weight of 414.50 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-phenyl-1-prop-2-enoylpiperidine-4-carboxamide is sourced from PubChem (CID 167765069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).