(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C19H20N2O3S — CID 1347485

IUPAC(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H20N2O3S/c22-19(6-4-16-2-1-11-25-16)21-9-7-20(8-10-21)13-15-3-5-17-18(12-15)24-14-23-17/h1-6,11-12H,7-10,13-14H2/b6-4+
InChIKeyFMQLLRSHQXXMAZ-GQCTYLIASA-N
MW356.45 g/mol
LogP2.83
Rot. Bonds4

About (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 1347485) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID1347485
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H20N2O3S/c22-19(6-4-16-2-1-11-25-16)21-9-7-20(8-10-21)13-15-3-5-17-18(12-15)24-14-23-17/h1-6,11-12H,7-10,13-14H2/b6-4+
InChIKeyFMQLLRSHQXXMAZ-GQCTYLIASA-N
XLogP2.83
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 32920052
N-Benzo[1,3]dioxol-5-ylmethyl-3-thiophen-2-yl-acrylamide
CID 784454
2-[2-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 2811605
[4-(1,3-Benzodioxol-5-ylmethyl)piperazino](2-thienyl)methanone
CID 670283
N-piperonyl-1-(2-thienylsulfonyl)isonipecotamide
CID 1190420
N-[(1E)-1-(1,3-benzodioxol-5-yl)-3-(morpholin-4-yl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 1910647
[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-[2-(ethylthio)phenyl]methanone
CID 1091334
1-(1,3-Benzodioxol-5-ylmethyl)-4-[(benzylsulfonyl)acetyl]piperazine
CID 1094091
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2Z)-3-thien-2-ylprop-2-enoyl]piperazine
CID 1954901
[4-(1,3-Benzodioxol-5-ylmethyl)piperazino](3-bromo-2-thienyl)methanone
CID 2811112
1-(1,3-Benzodioxol-5-ylmethyl)-4-{[1-(2-thienylmethyl)-4-piperidinyl]carbonyl}piperazine oxalate
CID 2903734
N-[1-(1,3-benzodioxol-5-yl)ethyl]thiophene-2-carboxamide
CID 2971494

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 1347485) is (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is FMQLLRSHQXXMAZ-GQCTYLIASA-N. The full InChI is InChI=1S/C19H20N2O3S/c22-19(6-4-16-2-1-11-25-16)21-9-7-20(8-10-21)13-15-3-5-17-18(12-15)24-14-23-17/h1-6,11-12H,7-10,13-14H2/b6-4+.
What are the key properties of (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 356.45 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 1347485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).