3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbut-2-enyl)piperazin-2-one

C18H25N3O2S — CID 56898018

IUPAC3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbut-2-enyl)piperazin-2-one
SMILESCC(C)=CCN1CCNC(=O)C1CC(=O)N1CCc2sccc2C1
InChIInChI=1S/C18H25N3O2S/c1-13(2)3-7-20-9-6-19-18(23)15(20)11-17(22)21-8-4-16-14(12-21)5-10-24-16/h3,5,10,15H,4,6-9,11-12H2,1-2H3,(H,19,23)
InChIKeyQVAWLHXVQIUBGO-UHFFFAOYSA-N
MW347.48 g/mol
LogP1.79
Rot. Bonds4

About 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbut-2-enyl)piperazin-2-one

3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbut-2-enyl)piperazin-2-one (PubChem CID 56898018) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbut-2-enyl)piperazin-2-one.

Molecular Properties

Compound Name3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbut-2-enyl)piperazin-2-one
PubChem CID56898018
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbut-2-enyl)piperazin-2-one
SMILESCC(C)=CCN1CCNC(=O)C1CC(=O)N1CCc2sccc2C1
InChIInChI=1S/C18H25N3O2S/c1-13(2)3-7-20-9-6-19-18(23)15(20)11-17(22)21-8-4-16-14(12-21)5-10-24-16/h3,5,10,15H,4,6-9,11-12H2,1-2H3,(H,19,23)
InChIKeyQVAWLHXVQIUBGO-UHFFFAOYSA-N
XLogP1.79
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

12-(Cyclohexanecarbonyl)-5-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-10-one
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1-[2,5-Dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide
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1-[2,5-Dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]piperidine-4-carboxamide
CID 2980621
N-[2-(4-ethylpiperazin-1-yl)-1-methyl-2-thien-2-ylethyl]-3-methylbutanamide
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2-[acetyl(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-methylbutanamide
CID 4535556
3-[4-(3-Phenyl-2-propen-1-yl)-1-piperazinyl]-1-(2-thienylmethyl)-2,5-pyrrolidinedione
CID 5741945
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CID 9551603
N-(1-(4-benzylpiperazin-1-yl)-1-(thiophen-2-yl)propan-2-yl)pivalamide
CID 16195015
N-[1-(4-Benzylpiperazin-1-YL)-1-(thiophen-2-YL)propan-2-YL]-2-oxo-2-(piperidin-1-YL)acetamide
CID 20866415
1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(prop-2-enylamino)ethanone
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US10875851, Example 99
CID 146257331

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbut-2-enyl)piperazin-2-one?
The IUPAC name of 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbut-2-enyl)piperazin-2-one (CID 56898018) is 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbut-2-enyl)piperazin-2-one.
What is the SMILES notation for 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbut-2-enyl)piperazin-2-one?
The canonical SMILES for 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbut-2-enyl)piperazin-2-one is CC(C)=CCN1CCNC(=O)C1CC(=O)N1CCc2sccc2C1.
What is the InChIKey of 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbut-2-enyl)piperazin-2-one?
The InChIKey is QVAWLHXVQIUBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-13(2)3-7-20-9-6-19-18(23)15(20)11-17(22)21-8-4-16-14(12-21)5-10-24-16/h3,5,10,15H,4,6-9,11-12H2,1-2H3,(H,19,23).
What are the key properties of 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbut-2-enyl)piperazin-2-one?
3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbut-2-enyl)piperazin-2-one has a molecular weight of 347.48 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbut-2-enyl)piperazin-2-one is sourced from PubChem (CID 56898018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).