1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one

C12H16N2OS — CID 4137019

IUPAC1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
SMILESCN1CCN(C(=O)C=Cc2cccs2)CC1
InChIInChI=1S/C12H16N2OS/c1-13-6-8-14(9-7-13)12(15)5-4-11-3-2-10-16-11/h2-5,10H,6-9H2,1H3
InChIKeyWQKQQFZIGPLUOM-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.54
Rot. Bonds2

About 1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one

1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 4137019) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
PubChem CID4137019
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
SMILESCN1CCN(C(=O)C=Cc2cccs2)CC1
InChIInChI=1S/C12H16N2OS/c1-13-6-8-14(9-7-13)12(15)5-4-11-3-2-10-16-11/h2-5,10H,6-9H2,1H3
InChIKeyWQKQQFZIGPLUOM-UHFFFAOYSA-N
XLogP1.54
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.54
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)-N-(4-methylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
CID 934100
(E)-2-(4-acetylpiperazin-1-yl)-5-(thiophen-2-ylmethylene)thiazol-4(5H)-one
CID 1586676
1-[3-(2-Thienyl)acryloyl]piperidine
CID 896101
(E)-N-(4-ethylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
CID 2084095
1-[(2e,4e,6e)-7-(2-Thienyl)-2,4,6-heptatrienoyl]piperidine
CID 11821786
(E)-N-prop-2-enyl-3-thiophen-2-ylprop-2-enamide
CID 2413117
3-(2-Thienylmethylene)tetrahydro-2,5-pyrazinedione
CID 6517685
(E)-1-pyrrolidin-1-yl-3-thiophen-2-ylprop-2-en-1-one
CID 2311880
1-Acetyl-3-(thiophen-2-ylmethylidene)piperazine-2,5-dione
CID 2826320
[4-(Propan-2-yl)piperazin-1-yl](thiophen-2-yl)methanone
CID 764856
4-[3-(2-Thienyl)acryloyl]morpholine
CID 2167137
(2E,4E,6E)-1-(3,4-dihydro-2H-pyridin-1-yl)-7-thiophen-2-ylhepta-2,4,6-trien-1-one
CID 73346583

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one (CID 4137019) is 1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one is CN1CCN(C(=O)C=Cc2cccs2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is WQKQQFZIGPLUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-13-6-8-14(9-7-13)12(15)5-4-11-3-2-10-16-11/h2-5,10H,6-9H2,1H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 236.34 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 4137019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).