1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-methylbutan-2-ylsulfanyl)ethanone

C15H26N2O2S — CID 71995425

IUPAC1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-methylbutan-2-ylsulfanyl)ethanone
SMILESCC(C)C(C)SCC(=O)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C15H26N2O2S/c1-11(2)12(3)20-10-14(18)16-6-8-17(9-7-16)15(19)13-4-5-13/h11-13H,4-10H2,1-3H3
InChIKeyBJOTXFGUOKETOH-UHFFFAOYSA-N
MW298.45 g/mol
LogP1.84
Rot. Bonds5

About 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-methylbutan-2-ylsulfanyl)ethanone

1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-methylbutan-2-ylsulfanyl)ethanone (PubChem CID 71995425) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-methylbutan-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-methylbutan-2-ylsulfanyl)ethanone
PubChem CID71995425
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-methylbutan-2-ylsulfanyl)ethanone
SMILESCC(C)C(C)SCC(=O)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C15H26N2O2S/c1-11(2)12(3)20-10-14(18)16-6-8-17(9-7-16)15(19)13-4-5-13/h11-13H,4-10H2,1-3H3
InChIKeyBJOTXFGUOKETOH-UHFFFAOYSA-N
XLogP1.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-methylbutan-2-ylsulfanyl)acetyl]piperidine-4-carbohydrazide
CID 107760970
4-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 81087263
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]butane-1,3-dione
CID 54876750
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxyethanone
CID 60637500
cyclopropyl-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 82113410
2-[(2R,3R)-3-hydroxybutan-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 96537967
1-[4-[4-(4-acetylpiperazine-1-carbonyl)cyclohexanecarbonyl]piperazin-1-yl]ethanone
CID 2375184
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796478
2-(3-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 103895763
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797304
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone
CID 79287387
methyl 1-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]piperidine-4-carboxylate
CID 103705549

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-methylbutan-2-ylsulfanyl)ethanone?
The IUPAC name of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-methylbutan-2-ylsulfanyl)ethanone (CID 71995425) is 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-methylbutan-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-methylbutan-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-methylbutan-2-ylsulfanyl)ethanone is CC(C)C(C)SCC(=O)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-methylbutan-2-ylsulfanyl)ethanone?
The InChIKey is BJOTXFGUOKETOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-11(2)12(3)20-10-14(18)16-6-8-17(9-7-16)15(19)13-4-5-13/h11-13H,4-10H2,1-3H3.
What are the key properties of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-methylbutan-2-ylsulfanyl)ethanone?
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-methylbutan-2-ylsulfanyl)ethanone has a molecular weight of 298.45 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-methylbutan-2-ylsulfanyl)ethanone is sourced from PubChem (CID 71995425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).