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

C17H22N2O4S — CID 166413009

IUPACN-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCCC(C(=O)N=S(C)(=O)c2ccc(OC)cc2)C1
InChIInChI=1S/C17H22N2O4S/c1-4-16(20)19-11-5-6-13(12-19)17(21)18-24(3,22)15-9-7-14(23-2)8-10-15/h4,7-10,13H,1,5-6,11-12H2,2-3H3
InChIKeyZLYJFFLGXCGSSG-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.10
Rot. Bonds4

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

N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-1-prop-2-enoylpiperidine-3-carboxamide (PubChem CID 166413009) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-1-prop-2-enoylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-1-prop-2-enoylpiperidine-3-carboxamide
PubChem CID166413009
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC NameN-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCCC(C(=O)N=S(C)(=O)c2ccc(OC)cc2)C1
InChIInChI=1S/C17H22N2O4S/c1-4-16(20)19-11-5-6-13(12-19)17(21)18-24(3,22)15-9-7-14(23-2)8-10-15/h4,7-10,13H,1,5-6,11-12H2,2-3H3
InChIKeyZLYJFFLGXCGSSG-UHFFFAOYSA-N
XLogP2.10
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 2931612
azepan-1-yl-[1-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]methanone
CID 45354498
1-[(3R)-3-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 9326800
1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411334
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 24705129
1-(2-chloro-5-methoxyphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]urea
CID 166413039
(3R)-1-(4-methoxyphenyl)sulfonyl-N-prop-2-enylpiperidine-3-carboxamide
CID 9207700
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
N-[5-(dimethylsulfamoyl)-2-hydroxyphenyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166412978
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 41302540
N-(4-fluoro-3-methylsulfonylphenyl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 166413075
[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 40632286

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-1-prop-2-enoylpiperidine-3-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-1-prop-2-enoylpiperidine-3-carboxamide (CID 166413009) is N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-1-prop-2-enoylpiperidine-3-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-1-prop-2-enoylpiperidine-3-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-1-prop-2-enoylpiperidine-3-carboxamide is C=CC(=O)N1CCCC(C(=O)N=S(C)(=O)c2ccc(OC)cc2)C1.
What is the InChIKey of N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-1-prop-2-enoylpiperidine-3-carboxamide?
The InChIKey is ZLYJFFLGXCGSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-4-16(20)19-11-5-6-13(12-19)17(21)18-24(3,22)15-9-7-14(23-2)8-10-15/h4,7-10,13H,1,5-6,11-12H2,2-3H3.
What are the key properties of N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-1-prop-2-enoylpiperidine-3-carboxamide?
N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-1-prop-2-enoylpiperidine-3-carboxamide has a molecular weight of 350.44 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-1-prop-2-enoylpiperidine-3-carboxamide is sourced from PubChem (CID 166413009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).