(E)-3-(1,3-benzodioxol-5-yl)-N-pyrazolidin-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide

C18H19N3O3S — CID 122412836

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-pyrazolidin-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N(Cc1cccs1)C1CCNN1
InChIInChI=1S/C18H19N3O3S/c22-18(6-4-13-3-5-15-16(10-13)24-12-23-15)21(17-7-8-19-20-17)11-14-2-1-9-25-14/h1-6,9-10,17,19-20H,7-8,11-12H2/b6-4+
InChIKeySYOWIHSSQDGUQM-GQCTYLIASA-N
MW357.44 g/mol
LogP2.34
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-N-pyrazolidin-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-pyrazolidin-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 122412836) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-pyrazolidin-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-pyrazolidin-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID122412836
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-pyrazolidin-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N(Cc1cccs1)C1CCNN1
InChIInChI=1S/C18H19N3O3S/c22-18(6-4-13-3-5-15-16(10-13)24-12-23-15)21(17-7-8-19-20-17)11-14-2-1-9-25-14/h1-6,9-10,17,19-20H,7-8,11-12H2/b6-4+
InChIKeySYOWIHSSQDGUQM-GQCTYLIASA-N
XLogP2.34
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 67516260
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-3-(4-nitrophenyl)prop-2-enamide
CID 4246633
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 8850492
3-(1,3-benzodioxol-5-yl)-N-methyl-N-pyrrolidin-3-ylprop-2-enamide
CID 76994725
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 18224661
(E)-3-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-(oxan-4-yl)prop-2-enamide
CID 71801511
3-(1,3-benzodioxol-5-yl)-N-methyl-N-piperidin-3-ylprop-2-enamide
CID 77003154
(E)-N-cyclopropyl-3-pyridin-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 134004593
(E)-3-(1,3-benzodioxol-5-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 90554750
2-[acetyl(cyclopropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide
CID 4164485
(Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid
CID 5357561
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide
CID 90607056

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-pyrazolidin-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-pyrazolidin-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 122412836) is (E)-3-(1,3-benzodioxol-5-yl)-N-pyrazolidin-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-pyrazolidin-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-pyrazolidin-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)N(Cc1cccs1)C1CCNN1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-pyrazolidin-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is SYOWIHSSQDGUQM-GQCTYLIASA-N. The full InChI is InChI=1S/C18H19N3O3S/c22-18(6-4-13-3-5-15-16(10-13)24-12-23-15)21(17-7-8-19-20-17)11-14-2-1-9-25-14/h1-6,9-10,17,19-20H,7-8,11-12H2/b6-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-pyrazolidin-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-pyrazolidin-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 357.44 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 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-pyrazolidin-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 122412836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).