(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

C25H27ClN2O5S — CID 10029053

IUPAC(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
SMILESCCOc1ccc(Sc2ccc(/C=C/C(=O)N3CCN(C(C)=O)CC3)cc2Cl)c2c1OCCO2
InChIInChI=1S/C25H27ClN2O5S/c1-3-31-20-6-8-22(25-24(20)32-14-15-33-25)34-21-7-4-18(16-19(21)26)5-9-23(30)28-12-10-27(11-13-28)17(2)29/h4-9,16H,3,10-15H2,1-2H3/b9-5+
InChIKeyBIKPGEZVXZVOOJ-WEVVVXLNSA-N
MW503.02 g/mol
LogP4.36
Rot. Bonds6

About (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

(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 (PubChem CID 10029053) has the molecular formula C25H27ClN2O5S and a molecular weight of 503.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10029053
Molecular FormulaC25H27ClN2O5S
Molecular Weight503.02 g/mol
Exact Mass502.13
IUPAC Name(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
SMILESCCOc1ccc(Sc2ccc(/C=C/C(=O)N3CCN(C(C)=O)CC3)cc2Cl)c2c1OCCO2
InChIInChI=1S/C25H27ClN2O5S/c1-3-31-20-6-8-22(25-24(20)32-14-15-33-25)34-21-7-4-18(16-19(21)26)5-9-23(30)28-12-10-27(11-13-28)17(2)29/h4-9,16H,3,10-15H2,1-2H3/b9-5+
InChIKeyBIKPGEZVXZVOOJ-WEVVVXLNSA-N
XLogP4.36
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.02
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(1,3-benzodioxol-5-ylsulfanyl)-3-chlorophenyl]prop-2-en-1-one
CID 10411233
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-chloro-3-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]sulfanyl-3-chloro-2-(5-ethoxy-3,4-dihydro-1,2-benzodioxin-8-yl)phenyl]prop-2-en-1-one
CID 22498270
4-chloro-1-[4-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one
CID 162351641
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 51187113
ethyl 4-[(E)-3-[4-[4-[(E)-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 151225723
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113
3-(3,4-diethoxyphenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 102603261
3-(3-chloro-4-ethoxyphenyl)prop-2-enoyl chloride
CID 131846945
(E)-3-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperidin-1-yl]prop-2-en-1-one
CID 10052204
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-3-[3-chloro-4-[2-(3-morpholin-4-ylpropylamino)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 10815293

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccc(Sc2ccc(/C=C/C(=O)N3CCN(C(C)=O)CC3)cc2Cl)c2c1OCCO2.
What is the InChIKey of (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?
The InChIKey is BIKPGEZVXZVOOJ-WEVVVXLNSA-N. The full InChI is InChI=1S/C25H27ClN2O5S/c1-3-31-20-6-8-22(25-24(20)32-14-15-33-25)34-21-7-4-18(16-19(21)26)5-9-23(30)28-12-10-27(11-13-28)17(2)29/h4-9,16H,3,10-15H2,1-2H3/b9-5+.
What are the key properties of (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?
(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 has a molecular weight of 503.02 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10029053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).