(E)-3-(4-methylsulfanylphenyl)-N-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]prop-2-enamide

C24H28N2O3S — CID 71806794

IUPAC(E)-3-(4-methylsulfanylphenyl)-N-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)NCC2CCN(C(=O)COc3ccccc3)CC2)cc1
InChIInChI=1S/C24H28N2O3S/c1-30-22-10-7-19(8-11-22)9-12-23(27)25-17-20-13-15-26(16-14-20)24(28)18-29-21-5-3-2-4-6-21/h2-12,20H,13-18H2,1H3,(H,25,27)/b12-9+
InChIKeyVNEMSTRLYNGIRO-FMIVXFBMSA-N
MW424.57 g/mol
LogP3.86
Rot. Bonds8

About (E)-3-(4-methylsulfanylphenyl)-N-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]prop-2-enamide

(E)-3-(4-methylsulfanylphenyl)-N-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]prop-2-enamide (PubChem CID 71806794) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is (E)-3-(4-methylsulfanylphenyl)-N-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methylsulfanylphenyl)-N-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]prop-2-enamide
PubChem CID71806794
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name(E)-3-(4-methylsulfanylphenyl)-N-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)NCC2CCN(C(=O)COc3ccccc3)CC2)cc1
InChIInChI=1S/C24H28N2O3S/c1-30-22-10-7-19(8-11-22)9-12-23(27)25-17-20-13-15-26(16-14-20)24(28)18-29-21-5-3-2-4-6-21/h2-12,20H,13-18H2,1H3,(H,25,27)/b12-9+
InChIKeyVNEMSTRLYNGIRO-FMIVXFBMSA-N
XLogP3.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.86
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

4-[[[(E)-3-phenylprop-2-enoyl]amino]methyl]piperidine-1-carboxylic acid
CID 174690173
(E)-N-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-4-yl]-3-phenylprop-2-enamide
CID 108566451
N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-4-(2-phenoxyacetyl)piperazine-1-carboxamide
CID 126426070
tert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916658
3-phenyl-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]prop-2-enamide
CID 71960811
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
2-phenoxy-N-[(1-propan-2-ylpiperidin-4-yl)methyl]acetamide
CID 16895414
tert-butyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 66847563
tert-butyl N-[2-[[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916531
N-cyclohexyl-4-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]piperidine-1-carboxamide
CID 86875268
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone;hydrochloride
CID 119644698
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 62069426

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylsulfanylphenyl)-N-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methylsulfanylphenyl)-N-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]prop-2-enamide (CID 71806794) is (E)-3-(4-methylsulfanylphenyl)-N-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methylsulfanylphenyl)-N-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methylsulfanylphenyl)-N-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]prop-2-enamide is CSc1ccc(/C=C/C(=O)NCC2CCN(C(=O)COc3ccccc3)CC2)cc1.
What is the InChIKey of (E)-3-(4-methylsulfanylphenyl)-N-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]prop-2-enamide?
The InChIKey is VNEMSTRLYNGIRO-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-30-22-10-7-19(8-11-22)9-12-23(27)25-17-20-13-15-26(16-14-20)24(28)18-29-21-5-3-2-4-6-21/h2-12,20H,13-18H2,1H3,(H,25,27)/b12-9+.
What are the key properties of (E)-3-(4-methylsulfanylphenyl)-N-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]prop-2-enamide?
(E)-3-(4-methylsulfanylphenyl)-N-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]prop-2-enamide has a molecular weight of 424.57 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylsulfanylphenyl)-N-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]prop-2-enamide is sourced from PubChem (CID 71806794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).