(E)-3-(1,3-benzodioxol-5-yl)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]prop-2-enamide

C23H23N3O3S — CID 121109285

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCC1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C23H23N3O3S/c27-22(8-6-16-5-7-19-20(13-16)29-15-28-19)24-14-17-9-11-26(12-10-17)23-25-18-3-1-2-4-21(18)30-23/h1-8,13,17H,9-12,14-15H2,(H,24,27)/b8-6+
InChIKeySDZOTFYETLKOQO-SOFGYWHQSA-N
MW421.52 g/mol
LogP4.07
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]prop-2-enamide (PubChem CID 121109285) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]prop-2-enamide
PubChem CID121109285
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCC1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C23H23N3O3S/c27-22(8-6-16-5-7-19-20(13-16)29-15-28-19)24-14-17-9-11-26(12-10-17)23-25-18-3-1-2-4-21(18)30-23/h1-8,13,17H,9-12,14-15H2,(H,24,27)/b8-6+
InChIKeySDZOTFYETLKOQO-SOFGYWHQSA-N
XLogP4.07
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 121109305
(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide
CID 2171808
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109178
N-(1,3-benzodioxol-5-ylmethyl)-1-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 3222648
tert-butyl N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]carbamate
CID 71632518
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-cyclohexylacetamide
CID 121109192
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-chlorobenzamide
CID 121109215
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]furan-2-carboxamide
CID 121109173
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-propan-2-yloxamide
CID 121107882
(Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 43982131
(Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 43982287
(E)-3-(1,3-benzodioxol-5-yl)-N-(oxiran-2-ylmethyl)prop-2-enamide
CID 102548477

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]prop-2-enamide (CID 121109285) is (E)-3-(1,3-benzodioxol-5-yl)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NCC1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]prop-2-enamide?
The InChIKey is SDZOTFYETLKOQO-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H23N3O3S/c27-22(8-6-16-5-7-19-20(13-16)29-15-28-19)24-14-17-9-11-26(12-10-17)23-25-18-3-1-2-4-21(18)30-23/h1-8,13,17H,9-12,14-15H2,(H,24,27)/b8-6+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]prop-2-enamide has a molecular weight of 421.52 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]prop-2-enamide is sourced from PubChem (CID 121109285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).