1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone

C17H22N2O3S — CID 134049356

IUPAC1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
SMILESCOc1ccc(SCC(=O)N2CCN(C(=O)C3CC3)CC2)cc1
InChIInChI=1S/C17H22N2O3S/c1-22-14-4-6-15(7-5-14)23-12-16(20)18-8-10-19(11-9-18)17(21)13-2-3-13/h4-7,13H,2-3,8-12H2,1H3
InChIKeyITHZZDAHZAHTEB-UHFFFAOYSA-N
MW334.44 g/mol
LogP1.87
Rot. Bonds5

About 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone

1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone (PubChem CID 134049356) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
PubChem CID134049356
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
SMILESCOc1ccc(SCC(=O)N2CCN(C(=O)C3CC3)CC2)cc1
InChIInChI=1S/C17H22N2O3S/c1-22-14-4-6-15(7-5-14)23-12-16(20)18-8-10-19(11-9-18)17(21)13-2-3-13/h4-7,13H,2-3,8-12H2,1H3
InChIKeyITHZZDAHZAHTEB-UHFFFAOYSA-N
XLogP1.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 43393323
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110346884
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 79029321
1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43908594
2-(4-fluorophenyl)sulfanyl-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone
CID 71800950
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110364752
2-(4-fluorophenyl)sulfanyl-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 55717949
2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone
CID 78791464
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methoxyphenyl)sulfanylethanone
CID 119639176
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 32651890
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(2,5-dimethoxyphenyl)ethanone
CID 110800516
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 4987839

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone?
The IUPAC name of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone (CID 134049356) is 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone?
The canonical SMILES for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone is COc1ccc(SCC(=O)N2CCN(C(=O)C3CC3)CC2)cc1.
What is the InChIKey of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone?
The InChIKey is ITHZZDAHZAHTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-22-14-4-6-15(7-5-14)23-12-16(20)18-8-10-19(11-9-18)17(21)13-2-3-13/h4-7,13H,2-3,8-12H2,1H3.
What are the key properties of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone?
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone has a molecular weight of 334.44 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone is sourced from PubChem (CID 134049356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).