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

C19H22N2OS — CID 40673418

IUPAC(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESCc1cccc(N2CCN(C(=O)/C=C/c3ccsc3)CC2)c1C
InChIInChI=1S/C19H22N2OS/c1-15-4-3-5-18(16(15)2)20-9-11-21(12-10-20)19(22)7-6-17-8-13-23-14-17/h3-8,13-14H,9-12H2,1-2H3/b7-6+
InChIKeyKFSHYFQYBYNZTB-VOTSOKGWSA-N
MW326.47 g/mol
LogP3.73
Rot. Bonds3

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

(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 40673418) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
PubChem CID40673418
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESCc1cccc(N2CCN(C(=O)/C=C/c3ccsc3)CC2)c1C
InChIInChI=1S/C19H22N2OS/c1-15-4-3-5-18(16(15)2)20-9-11-21(12-10-20)19(22)7-6-17-8-13-23-14-17/h3-8,13-14H,9-12H2,1-2H3/b7-6+
InChIKeyKFSHYFQYBYNZTB-VOTSOKGWSA-N
XLogP3.73
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 ≤ 53.73
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-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 9155205
(Z)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 2169714
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 844969
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 40685080
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9154747
(E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one
CID 9168487
1-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 84940723
(E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 8910877
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
(E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 75369805
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 16592109

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one (CID 40673418) is (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one is Cc1cccc(N2CCN(C(=O)/C=C/c3ccsc3)CC2)c1C.
What is the InChIKey of (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one?
The InChIKey is KFSHYFQYBYNZTB-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-15-4-3-5-18(16(15)2)20-9-11-21(12-10-20)19(22)7-6-17-8-13-23-14-17/h3-8,13-14H,9-12H2,1-2H3/b7-6+.
What are the key properties of (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one?
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 326.47 g/mol, XLogP of 3.73, 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-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 40673418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).