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

C18H19ClN2OS — CID 9180616

IUPAC(E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C18H19ClN2OS/c19-17-3-1-2-15(12-17)4-5-18(22)21-9-7-20(8-10-21)13-16-6-11-23-14-16/h1-6,11-12,14H,7-10,13H2/b5-4+
InChIKeyRYASTVBAPAZUGI-SNAWJCMRSA-N
MW346.88 g/mol
LogP3.76
Rot. Bonds4

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

(E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 9180616) has the molecular formula C18H19ClN2OS and a molecular weight of 346.88 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID9180616
Molecular FormulaC18H19ClN2OS
Molecular Weight346.88 g/mol
Exact Mass346.09
IUPAC Name(E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C18H19ClN2OS/c19-17-3-1-2-15(12-17)4-5-18(22)21-9-7-20(8-10-21)13-16-6-11-23-14-16/h1-6,11-12,14H,7-10,13H2/b5-4+
InChIKeyRYASTVBAPAZUGI-SNAWJCMRSA-N
XLogP3.76
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 53.76
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-(3,4-dichlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9181094
(E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9180615
(E)-3-(3-chlorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]prop-2-en-1-one
CID 6058638
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one
CID 8797042
3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 54135862
1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 897622
(Z)-3-(3-chlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 93012407
(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 39713483
(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 164625134
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one
CID 9338593
(E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
CID 108932482

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one (CID 9180616) is (E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cccc(Cl)c1)N1CCN(Cc2ccsc2)CC1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is RYASTVBAPAZUGI-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H19ClN2OS/c19-17-3-1-2-15(12-17)4-5-18(22)21-9-7-20(8-10-21)13-16-6-11-23-14-16/h1-6,11-12,14H,7-10,13H2/b5-4+.
What are the key properties of (E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 346.88 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 9180616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).