(E)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C19H22N2OS — CID 6224117

IUPAC(E)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1cccc(N2CCN(C(=O)/C=C/c3cccs3)CC2C)c1
InChIInChI=1S/C19H22N2OS/c1-15-5-3-6-17(13-15)21-11-10-20(14-16(21)2)19(22)9-8-18-7-4-12-23-18/h3-9,12-13,16H,10-11,14H2,1-2H3/b9-8+
InChIKeyVVTJCGXHPHMRPY-CMDGGOBGSA-N
MW326.47 g/mol
LogP3.81
Rot. Bonds3

About (E)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 6224117) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is (E)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID6224117
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name(E)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1cccc(N2CCN(C(=O)/C=C/c3cccs3)CC2C)c1
InChIInChI=1S/C19H22N2OS/c1-15-5-3-6-17(13-15)21-11-10-20(14-16(21)2)19(22)9-8-18-7-4-12-23-18/h3-9,12-13,16H,10-11,14H2,1-2H3/b9-8+
InChIKeyVVTJCGXHPHMRPY-CMDGGOBGSA-N
XLogP3.81
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 53.81
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 6224117) is (E)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is Cc1cccc(N2CCN(C(=O)/C=C/c3cccs3)CC2C)c1.
What is the InChIKey of (E)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is VVTJCGXHPHMRPY-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-15-5-3-6-17(13-15)21-11-10-20(14-16(21)2)19(22)9-8-18-7-4-12-23-18/h3-9,12-13,16H,10-11,14H2,1-2H3/b9-8+.
What are the key properties of (E)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 326.47 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 6224117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).