(E)-2-methyl-1-piperazin-1-yl-3-thiophen-2-ylprop-2-en-1-one

C12H16N2OS — CID 13100397

IUPAC(E)-2-methyl-1-piperazin-1-yl-3-thiophen-2-ylprop-2-en-1-one
SMILESC/C(=C\c1cccs1)C(=O)N1CCNCC1
InChIInChI=1S/C12H16N2OS/c1-10(9-11-3-2-8-16-11)12(15)14-6-4-13-5-7-14/h2-3,8-9,13H,4-7H2,1H3/b10-9+
InChIKeyGMVGSDKGEVTIGI-MDZDMXLPSA-N
MW236.34 g/mol
LogP1.58
Rot. Bonds2

About (E)-2-methyl-1-piperazin-1-yl-3-thiophen-2-ylprop-2-en-1-one

(E)-2-methyl-1-piperazin-1-yl-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 13100397) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is (E)-2-methyl-1-piperazin-1-yl-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-methyl-1-piperazin-1-yl-3-thiophen-2-ylprop-2-en-1-one
PubChem CID13100397
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name(E)-2-methyl-1-piperazin-1-yl-3-thiophen-2-ylprop-2-en-1-one
SMILESC/C(=C\c1cccs1)C(=O)N1CCNCC1
InChIInChI=1S/C12H16N2OS/c1-10(9-11-3-2-8-16-11)12(15)14-6-4-13-5-7-14/h2-3,8-9,13H,4-7H2,1H3/b10-9+
InChIKeyGMVGSDKGEVTIGI-MDZDMXLPSA-N
XLogP1.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.58
H-Bond Donors ≤ 51
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
N-(1-Methyl-2-(1-piperidinyl)ethyl)-2-thiophenecarboxamide
CID 2971109
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]thiophene-2-carboxamide
CID 40233426
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
(2E,4E,6E)-N-Isobutyl-7-(2-Thienyl)-2,4,6-Heptatrienamide
CID 73349612
(2E,4E)-N-Isobutyl-6-(2-thienyl)hexa-2,4-dienamide
CID 14776997
(E)-N-prop-2-enyl-3-thiophen-2-ylprop-2-enamide
CID 2413117
3-(2-Thienylmethylene)tetrahydro-2,5-pyrazinedione
CID 6517685
N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 2385929
N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]thiophene-2-carboxamide
CID 4787847

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-1-piperazin-1-yl-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-2-methyl-1-piperazin-1-yl-3-thiophen-2-ylprop-2-en-1-one (CID 13100397) is (E)-2-methyl-1-piperazin-1-yl-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-2-methyl-1-piperazin-1-yl-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-2-methyl-1-piperazin-1-yl-3-thiophen-2-ylprop-2-en-1-one is C/C(=C\c1cccs1)C(=O)N1CCNCC1.
What is the InChIKey of (E)-2-methyl-1-piperazin-1-yl-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is GMVGSDKGEVTIGI-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-10(9-11-3-2-8-16-11)12(15)14-6-4-13-5-7-14/h2-3,8-9,13H,4-7H2,1H3/b10-9+.
What are the key properties of (E)-2-methyl-1-piperazin-1-yl-3-thiophen-2-ylprop-2-en-1-one?
(E)-2-methyl-1-piperazin-1-yl-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 236.34 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-1-piperazin-1-yl-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 13100397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).