(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(1,3-benzodioxol-5-ylsulfanyl)-3-chlorophenyl]prop-2-en-1-one

C22H21ClN2O4S — CID 10411233

IUPAC(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(1,3-benzodioxol-5-ylsulfanyl)-3-chlorophenyl]prop-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCO4)c(Cl)c2)CC1
InChIInChI=1S/C22H21ClN2O4S/c1-15(26)24-8-10-25(11-9-24)22(27)7-3-16-2-6-21(18(23)12-16)30-17-4-5-19-20(13-17)29-14-28-19/h2-7,12-13H,8-11,14H2,1H3/b7-3+
InChIKeyFKFWCWLZUOSSNM-XVNBXDOJSA-N
MW444.94 g/mol
LogP3.92
Rot. Bonds4

About (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(1,3-benzodioxol-5-ylsulfanyl)-3-chlorophenyl]prop-2-en-1-one

(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(1,3-benzodioxol-5-ylsulfanyl)-3-chlorophenyl]prop-2-en-1-one (PubChem CID 10411233) has the molecular formula C22H21ClN2O4S and a molecular weight of 444.94 g/mol. Its IUPAC name is (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(1,3-benzodioxol-5-ylsulfanyl)-3-chlorophenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(1,3-benzodioxol-5-ylsulfanyl)-3-chlorophenyl]prop-2-en-1-one
PubChem CID10411233
Molecular FormulaC22H21ClN2O4S
Molecular Weight444.94 g/mol
Exact Mass444.09
IUPAC Name(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(1,3-benzodioxol-5-ylsulfanyl)-3-chlorophenyl]prop-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCO4)c(Cl)c2)CC1
InChIInChI=1S/C22H21ClN2O4S/c1-15(26)24-8-10-25(11-9-24)22(27)7-3-16-2-6-21(18(23)12-16)30-17-4-5-19-20(13-17)29-14-28-19/h2-7,12-13H,8-11,14H2,1H3/b7-3+
InChIKeyFKFWCWLZUOSSNM-XVNBXDOJSA-N
XLogP3.92
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.92
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)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(E)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 11026764
(E)-1-(4-acetylpiperazin-1-yl)-3-[3-chloro-4-[(8-ethoxy-2,3-dihydro-1,4-benzodioxin-5-yl)sulfanyl]phenyl]prop-2-en-1-one
CID 10029053
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-2-en-1-one
CID 171357151
1-(4-acetylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 154772812
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 11471237
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8991238
1-[(E)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid
CID 11049285
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26204228
5-(1,3-benzodioxol-5-yl)-1-[4-(1-chloro-2-hydroxypropyl)piperazin-1-yl]penta-2,4-dien-1-one
CID 173250148
1-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 46564647

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(1,3-benzodioxol-5-ylsulfanyl)-3-chlorophenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(1,3-benzodioxol-5-ylsulfanyl)-3-chlorophenyl]prop-2-en-1-one (CID 10411233) is (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(1,3-benzodioxol-5-ylsulfanyl)-3-chlorophenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(1,3-benzodioxol-5-ylsulfanyl)-3-chlorophenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(1,3-benzodioxol-5-ylsulfanyl)-3-chlorophenyl]prop-2-en-1-one is CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCO4)c(Cl)c2)CC1.
What is the InChIKey of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(1,3-benzodioxol-5-ylsulfanyl)-3-chlorophenyl]prop-2-en-1-one?
The InChIKey is FKFWCWLZUOSSNM-XVNBXDOJSA-N. The full InChI is InChI=1S/C22H21ClN2O4S/c1-15(26)24-8-10-25(11-9-24)22(27)7-3-16-2-6-21(18(23)12-16)30-17-4-5-19-20(13-17)29-14-28-19/h2-7,12-13H,8-11,14H2,1H3/b7-3+.
What are the key properties of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(1,3-benzodioxol-5-ylsulfanyl)-3-chlorophenyl]prop-2-en-1-one?
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(1,3-benzodioxol-5-ylsulfanyl)-3-chlorophenyl]prop-2-en-1-one has a molecular weight of 444.94 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(1,3-benzodioxol-5-ylsulfanyl)-3-chlorophenyl]prop-2-en-1-one is sourced from PubChem (CID 10411233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).