(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one

C20H24N2OS — CID 40685080

IUPAC(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(c3cccc(C)c3C)CC2)s1
InChIInChI=1S/C20H24N2OS/c1-15-5-4-6-19(17(15)3)21-11-13-22(14-12-21)20(23)10-9-18-8-7-16(2)24-18/h4-10H,11-14H2,1-3H3/b10-9+
InChIKeyFYEGPKZMZWQHFD-MDZDMXLPSA-N
MW340.49 g/mol
LogP4.04
Rot. Bonds3

About (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one

(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 40685080) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID40685080
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(c3cccc(C)c3C)CC2)s1
InChIInChI=1S/C20H24N2OS/c1-15-5-4-6-19(17(15)3)21-11-13-22(14-12-21)20(23)10-9-18-8-7-16(2)24-18/h4-10H,11-14H2,1-3H3/b10-9+
InChIKeyFYEGPKZMZWQHFD-MDZDMXLPSA-N
XLogP4.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.04
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

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 844969
(Z)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 2169714
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 40673418
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 9155205
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9154747
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 16592109
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one
CID 126780609
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 46560418
3-(5-methylthiophen-2-yl)-1-morpholin-4-ylprop-2-en-1-one
CID 76872983
1-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 84940723
3-(5-bromo-2-methoxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 74510392
(E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 8910877

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one (CID 40685080) is (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCN(c3cccc(C)c3C)CC2)s1.
What is the InChIKey of (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is FYEGPKZMZWQHFD-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-15-5-4-6-19(17(15)3)21-11-13-22(14-12-21)20(23)10-9-18-8-7-16(2)24-18/h4-10H,11-14H2,1-3H3/b10-9+.
What are the key properties of (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 340.49 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 40685080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).