2-[(3S)-1,1-dioxothiolan-3-yl]-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]ethanone

C21H27N2O3S+ — CID 9398093

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]ethanone
SMILESO=C(C[C@H]1CCS(=O)(=O)C1)N1CC[NH+](Cc2cccc3ccccc23)CC1
InChIInChI=1S/C21H26N2O3S/c24-21(14-17-8-13-27(25,26)16-17)23-11-9-22(10-12-23)15-19-6-3-5-18-4-1-2-7-20(18)19/h1-7,17H,8-16H2/p+1/t17-/m1/s1
InChIKeyHKCFQAXQZJAGKO-QGZVFWFLSA-O
MW387.53 g/mol
LogP0.89
Rot. Bonds4

About 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]ethanone

2-[(3S)-1,1-dioxothiolan-3-yl]-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]ethanone (PubChem CID 9398093) has the molecular formula C21H27N2O3S+ and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]ethanone
PubChem CID9398093
Molecular FormulaC21H27N2O3S+
Molecular Weight387.53 g/mol
Exact Mass387.17
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]ethanone
SMILESO=C(C[C@H]1CCS(=O)(=O)C1)N1CC[NH+](Cc2cccc3ccccc23)CC1
InChIInChI=1S/C21H26N2O3S/c24-21(14-17-8-13-27(25,26)16-17)23-11-9-22(10-12-23)15-19-6-3-5-18-4-1-2-7-20(18)19/h1-7,17H,8-16H2/p+1/t17-/m1/s1
InChIKeyHKCFQAXQZJAGKO-QGZVFWFLSA-O
XLogP0.89
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylpropan-2-one
CID 105087928
3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]butan-1-one
CID 4742437
1-(1,1-dioxothiolan-3-yl)-N-(naphthalen-1-ylmethyl)methanamine
CID 47158148
[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8910937
[2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 8694493
1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone
CID 4754444
2-(1,1-dioxothiolan-3-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110346624
4-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile
CID 9397229
(3,4-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9397338
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)ethanone
CID 79403357
methyl-[2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[2-oxo-2-(propylamino)ethyl]azanium
CID 8790151
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]ethanone
CID 31383484

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]ethanone (CID 9398093) is 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]ethanone is O=C(C[C@H]1CCS(=O)(=O)C1)N1CC[NH+](Cc2cccc3ccccc23)CC1.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The InChIKey is HKCFQAXQZJAGKO-QGZVFWFLSA-O. The full InChI is InChI=1S/C21H26N2O3S/c24-21(14-17-8-13-27(25,26)16-17)23-11-9-22(10-12-23)15-19-6-3-5-18-4-1-2-7-20(18)19/h1-7,17H,8-16H2/p+1/t17-/m1/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]ethanone?
2-[(3S)-1,1-dioxothiolan-3-yl]-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]ethanone has a molecular weight of 387.53 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 9398093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).