(E)-3-(3,4-dichlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one

C18H18Cl2N2OS — CID 9181094

IUPAC(E)-3-(3,4-dichlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C18H18Cl2N2OS/c19-16-3-1-14(11-17(16)20)2-4-18(23)22-8-6-21(7-9-22)12-15-5-10-24-13-15/h1-5,10-11,13H,6-9,12H2/b4-2+
InChIKeyUGYZHTORNAYKEM-DUXPYHPUSA-N
MW381.33 g/mol
LogP4.41
Rot. Bonds4

About (E)-3-(3,4-dichlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(3,4-dichlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 9181094) has the molecular formula C18H18Cl2N2OS and a molecular weight of 381.33 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID9181094
Molecular FormulaC18H18Cl2N2OS
Molecular Weight381.33 g/mol
Exact Mass380.05
IUPAC Name(E)-3-(3,4-dichlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C18H18Cl2N2OS/c19-16-3-1-14(11-17(16)20)2-4-18(23)22-8-6-21(7-9-22)12-15-5-10-24-13-15/h1-5,10-11,13H,6-9,12H2/b4-2+
InChIKeyUGYZHTORNAYKEM-DUXPYHPUSA-N
XLogP4.41
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9180616
(E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19295021
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one
CID 9338593
(E)-3-(3,4-dichlorophenyl)-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one
CID 56537880
1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 897622
(E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9180615
(E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
CID 7893084
(E)-3-(3,4-dichlorophenyl)-1-[4-(oxiran-2-ylmethyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 172711510
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
(E)-3-(3,4-dichlorophenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 55337875
4-chloro-N-methyl-3-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 9181355
3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79410291

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one (CID 9181094) is (E)-3-(3,4-dichlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccsc2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is UGYZHTORNAYKEM-DUXPYHPUSA-N. The full InChI is InChI=1S/C18H18Cl2N2OS/c19-16-3-1-14(11-17(16)20)2-4-18(23)22-8-6-21(7-9-22)12-15-5-10-24-13-15/h1-5,10-11,13H,6-9,12H2/b4-2+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3,4-dichlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 381.33 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 9181094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).