2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone

C18H24N2O4S — CID 96579132

IUPAC2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
SMILESO=C(C[C@H]1C=CS(=O)(=O)C1)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C18H24N2O4S/c21-18(14-16-6-13-25(22,23)15-16)20-9-7-19(8-10-20)11-12-24-17-4-2-1-3-5-17/h1-6,13,16H,7-12,14-15H2/t16-/m1/s1
InChIKeyFKEPYVRRBLHXJA-MRXNPFEDSA-N
MW364.47 g/mol
LogP1.16
Rot. Bonds6

About 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone

2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone (PubChem CID 96579132) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
PubChem CID96579132
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
SMILESO=C(C[C@H]1C=CS(=O)(=O)C1)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C18H24N2O4S/c21-18(14-16-6-13-25(22,23)15-16)20-9-7-19(8-10-20)11-12-24-17-4-2-1-3-5-17/h1-6,13,16H,7-12,14-15H2/t16-/m1/s1
InChIKeyFKEPYVRRBLHXJA-MRXNPFEDSA-N
XLogP1.16
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

5-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione
CID 56807603
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CID 119833010
4-amino-1-[4-(2-phenoxyethyl)piperazin-1-yl]butan-1-one
CID 119833017
3-[4-(3-phenoxypropanoyl)piperazin-1-yl]-1-phenylpropan-1-one
CID 110398614
2-(2-fluorophenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 78788994
cyclopropyl-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]methanone
CID 165435335
1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 110638149
4,4,4-trifluoro-1-[4-(2-phenoxyethyl)piperazin-1-yl]butan-1-one
CID 70730336
1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-propan-2-ylsulfanylethanone
CID 91788757
1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 113074785
1,4-bis(2-phenoxyethyl)-1,4-diazepane
CID 58861609
1-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]pyridin-2-one
CID 86977371

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone (CID 96579132) is 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone is O=C(C[C@H]1C=CS(=O)(=O)C1)N1CCN(CCOc2ccccc2)CC1.
What is the InChIKey of 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone?
The InChIKey is FKEPYVRRBLHXJA-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H24N2O4S/c21-18(14-16-6-13-25(22,23)15-16)20-9-7-19(8-10-20)11-12-24-17-4-2-1-3-5-17/h1-6,13,16H,7-12,14-15H2/t16-/m1/s1.
What are the key properties of 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone?
2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone has a molecular weight of 364.47 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 96579132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).