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

C20H24N2OS — CID 8641945

IUPAC(E)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccccc1CN1CCN(C(=O)/C=C/c2sccc2C)CC1
InChIInChI=1S/C20H24N2OS/c1-16-5-3-4-6-18(16)15-21-10-12-22(13-11-21)20(23)8-7-19-17(2)9-14-24-19/h3-9,14H,10-13,15H2,1-2H3/b8-7+
InChIKeyQDUOHKQSDRYUSA-BQYQJAHWSA-N
MW340.49 g/mol
LogP3.72
Rot. Bonds4

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

(E)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 8641945) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is (E)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID8641945
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name(E)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccccc1CN1CCN(C(=O)/C=C/c2sccc2C)CC1
InChIInChI=1S/C20H24N2OS/c1-16-5-3-4-6-18(16)15-21-10-12-22(13-11-21)20(23)8-7-19-17(2)9-14-24-19/h3-9,14H,10-13,15H2,1-2H3/b8-7+
InChIKeyQDUOHKQSDRYUSA-BQYQJAHWSA-N
XLogP3.72
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.72
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-benzylpiperazin-1-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 9338613
(E)-3-(4-methylphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8642391
(E)-3-(3-fluorophenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8623792
(E)-3-(3-methylthiophen-2-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9143238
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 43041534
(E)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 24614326
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 30128911
(E)-3-(2-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 55673099
1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-1,4-diazepan-5-one
CID 55152085
2-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]thiophene-3-sulfonamide
CID 56912274
3-[1-[3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
CID 76937508
(E)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 9397945

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one (CID 8641945) is (E)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccccc1CN1CCN(C(=O)/C=C/c2sccc2C)CC1.
What is the InChIKey of (E)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is QDUOHKQSDRYUSA-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-16-5-3-4-6-18(16)15-21-10-12-22(13-11-21)20(23)8-7-19-17(2)9-14-24-19/h3-9,14H,10-13,15H2,1-2H3/b8-7+.
What are the key properties of (E)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 340.49 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 8641945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).