1-(4-acetylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one

C16H20N2O2S — CID 154772812

IUPAC1-(4-acetylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(C=CC(=O)N2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C16H20N2O2S/c1-13(19)17-9-11-18(12-10-17)16(20)8-5-14-3-6-15(21-2)7-4-14/h3-8H,9-12H2,1-2H3
InChIKeyJNQGVLXBIXQSPX-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.11
Rot. Bonds3

About 1-(4-acetylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one

1-(4-acetylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 154772812) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID154772812
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name1-(4-acetylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(C=CC(=O)N2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C16H20N2O2S/c1-13(19)17-9-11-18(12-10-17)16(20)8-5-14-3-6-15(21-2)7-4-14/h3-8H,9-12H2,1-2H3
InChIKeyJNQGVLXBIXQSPX-UHFFFAOYSA-N
XLogP2.11
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.11
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)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 134026519
(E)-3-(4-methylsulfanylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
CID 71806929
(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 8924675
tert-butyl 4-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperazine-1-carboxylate
CID 139551713
(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 8925260
4-(4-methylsulfanylphenyl)but-3-en-2-one
CID 54442603
(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 2399633
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
N-(2-ethylphenyl)-2-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9022374
1,1,1-trifluoro-4-(4-methylsulfanylphenyl)but-3-en-2-one
CID 57032546
(E)-1-(4-aminopiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 82365922
(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 154772812) is 1-(4-acetylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(C=CC(=O)N2CCN(C(C)=O)CC2)cc1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is JNQGVLXBIXQSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-13(19)17-9-11-18(12-10-17)16(20)8-5-14-3-6-15(21-2)7-4-14/h3-8H,9-12H2,1-2H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
1-(4-acetylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 304.42 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 154772812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).