4-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]-N-ethylpiperazine-1-carbothioamide

C19H23N3O3S — CID 178072266

IUPAC4-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]-N-ethylpiperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(C(=O)/C=C/C=C/c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H23N3O3S/c1-2-20-19(26)22-11-9-21(10-12-22)18(23)6-4-3-5-15-7-8-16-17(13-15)25-14-24-16/h3-8,13H,2,9-12,14H2,1H3,(H,20,26)/b5-3+,6-4+
InChIKeyUNLHIVPIUUDBLC-GGWOSOGESA-N
MW373.48 g/mol
LogP2.02
Rot. Bonds4

About 4-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]-N-ethylpiperazine-1-carbothioamide

4-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]-N-ethylpiperazine-1-carbothioamide (PubChem CID 178072266) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 4-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]-N-ethylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]-N-ethylpiperazine-1-carbothioamide
PubChem CID178072266
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name4-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]-N-ethylpiperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(C(=O)/C=C/C=C/c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H23N3O3S/c1-2-20-19(26)22-11-9-21(10-12-22)18(23)6-4-3-5-15-7-8-16-17(13-15)25-14-24-16/h3-8,13H,2,9-12,14H2,1H3,(H,20,26)/b5-3+,6-4+
InChIKeyUNLHIVPIUUDBLC-GGWOSOGESA-N
XLogP2.02
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]-N-ethylpiperazine-1-carboxamide
CID 178072272
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 11471237
(2Z,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 163759026
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4,6-trien-1-one
CID 10244953
(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 160815421
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]penta-2,4-dien-1-one
CID 172559067
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)penta-2,4-dien-1-one
CID 53303200
5-(1,3-benzodioxol-5-yl)-1-[4-(1-chloro-2-hydroxypropyl)piperazin-1-yl]penta-2,4-dien-1-one
CID 173250148
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dien-1-one
CID 172559068
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]penta-2,4-dien-1-one
CID 172559065
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]-N-ethylpiperazine-1-carbothioamide?
The IUPAC name of 4-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]-N-ethylpiperazine-1-carbothioamide (CID 178072266) is 4-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]-N-ethylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]-N-ethylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]-N-ethylpiperazine-1-carbothioamide is CCNC(=S)N1CCN(C(=O)/C=C/C=C/c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]-N-ethylpiperazine-1-carbothioamide?
The InChIKey is UNLHIVPIUUDBLC-GGWOSOGESA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-2-20-19(26)22-11-9-21(10-12-22)18(23)6-4-3-5-15-7-8-16-17(13-15)25-14-24-16/h3-8,13H,2,9-12,14H2,1H3,(H,20,26)/b5-3+,6-4+.
What are the key properties of 4-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]-N-ethylpiperazine-1-carbothioamide?
4-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]-N-ethylpiperazine-1-carbothioamide has a molecular weight of 373.48 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]-N-ethylpiperazine-1-carbothioamide is sourced from PubChem (CID 178072266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).