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

C12H16N2OS — CID 13100398

IUPAC(E)-3-(3-methylthiophen-2-yl)-1-piperazin-1-ylprop-2-en-1-one
SMILESCc1ccsc1/C=C/C(=O)N1CCNCC1
InChIInChI=1S/C12H16N2OS/c1-10-4-9-16-11(10)2-3-12(15)14-7-5-13-6-8-14/h2-4,9,13H,5-8H2,1H3/b3-2+
InChIKeyQIVUEPSZEVQYPM-NSCUHMNNSA-N
MW236.34 g/mol
LogP1.50
Rot. Bonds2

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

(E)-3-(3-methylthiophen-2-yl)-1-piperazin-1-ylprop-2-en-1-one (PubChem CID 13100398) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is (E)-3-(3-methylthiophen-2-yl)-1-piperazin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-methylthiophen-2-yl)-1-piperazin-1-ylprop-2-en-1-one
PubChem CID13100398
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name(E)-3-(3-methylthiophen-2-yl)-1-piperazin-1-ylprop-2-en-1-one
SMILESCc1ccsc1/C=C/C(=O)N1CCNCC1
InChIInChI=1S/C12H16N2OS/c1-10-4-9-16-11(10)2-3-12(15)14-7-5-13-6-8-14/h2-4,9,13H,5-8H2,1H3/b3-2+
InChIKeyQIVUEPSZEVQYPM-NSCUHMNNSA-N
XLogP1.50
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 ≤ 51.50
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
(E)-N-(4-ethylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
CID 2084095
(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
(2E,4E,6E)-N-Isopentyl-7-(2-Thienyl)-2,4,6-Heptatrienamide
CID 72696080
1-Acetyl-3-(thiophen-2-ylmethylidene)piperazine-2,5-dione
CID 2826320
N-isobutyl-3-(2-thienyl)acrylamide
CID 896779
N-butyl-3-(2-thienyl)acrylamide
CID 1744805
(E)-N-ethyl-3-thiophen-2-ylprop-2-enamide
CID 5898676

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylthiophen-2-yl)-1-piperazin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(3-methylthiophen-2-yl)-1-piperazin-1-ylprop-2-en-1-one (CID 13100398) is (E)-3-(3-methylthiophen-2-yl)-1-piperazin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-methylthiophen-2-yl)-1-piperazin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3-methylthiophen-2-yl)-1-piperazin-1-ylprop-2-en-1-one is Cc1ccsc1/C=C/C(=O)N1CCNCC1.
What is the InChIKey of (E)-3-(3-methylthiophen-2-yl)-1-piperazin-1-ylprop-2-en-1-one?
The InChIKey is QIVUEPSZEVQYPM-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-10-4-9-16-11(10)2-3-12(15)14-7-5-13-6-8-14/h2-4,9,13H,5-8H2,1H3/b3-2+.
What are the key properties of (E)-3-(3-methylthiophen-2-yl)-1-piperazin-1-ylprop-2-en-1-one?
(E)-3-(3-methylthiophen-2-yl)-1-piperazin-1-ylprop-2-en-1-one has a molecular weight of 236.34 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylthiophen-2-yl)-1-piperazin-1-ylprop-2-en-1-one is sourced from PubChem (CID 13100398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).