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

C19H22N2OS — CID 844969

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1cccc(N2CCN(C(=O)C=Cc3cccs3)CC2)c1C
InChIInChI=1S/C19H22N2OS/c1-15-5-3-7-18(16(15)2)20-10-12-21(13-11-20)19(22)9-8-17-6-4-14-23-17/h3-9,14H,10-13H2,1-2H3
InChIKeyBPIBHUDJOKNCCN-UHFFFAOYSA-N
MW326.47 g/mol
LogP3.73
Rot. Bonds3

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

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 844969) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID844969
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1cccc(N2CCN(C(=O)C=Cc3cccs3)CC2)c1C
InChIInChI=1S/C19H22N2OS/c1-15-5-3-7-18(16(15)2)20-10-12-21(13-11-20)19(22)9-8-17-6-4-14-23-17/h3-9,14H,10-13H2,1-2H3
InChIKeyBPIBHUDJOKNCCN-UHFFFAOYSA-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

(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-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 40685080
(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
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
ethyl 4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
CID 92919452
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-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 43415934
4-(2,3-dimethylphenyl)-N-thiophen-2-ylpiperazine-1-carboxamide;hydrochloride
CID 108889235
1-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 84940723

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 844969) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is Cc1cccc(N2CCN(C(=O)C=Cc3cccs3)CC2)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is BPIBHUDJOKNCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-15-5-3-7-18(16(15)2)20-10-12-21(13-11-20)19(22)9-8-17-6-4-14-23-17/h3-9,14H,10-13H2,1-2H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-2-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 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 844969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).