1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone

C20H30N2O4S — CID 8857660

IUPAC1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
SMILESCc1ccc(C(C)C)c(OCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1
InChIInChI=1S/C20H30N2O4S/c1-15(2)18-5-4-16(3)12-19(18)26-13-20(23)22-9-7-21(8-10-22)17-6-11-27(24,25)14-17/h4-5,12,15,17H,6-11,13-14H2,1-3H3/t17-/m0/s1
InChIKeyYLYCPAQLNSIMGT-KRWDZBQOSA-N
MW394.54 g/mol
LogP1.83
Rot. Bonds5

About 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone

1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone (PubChem CID 8857660) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
PubChem CID8857660
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Name1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
SMILESCc1ccc(C(C)C)c(OCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1
InChIInChI=1S/C20H30N2O4S/c1-15(2)18-5-4-16(3)12-19(18)26-13-20(23)22-9-7-21(8-10-22)17-6-11-27(24,25)14-17/h4-5,12,15,17H,6-11,13-14H2,1-3H3/t17-/m0/s1
InChIKeyYLYCPAQLNSIMGT-KRWDZBQOSA-N
XLogP1.83
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone with MolForge

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Related Compounds

1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 85026674
4-methyl-1-[4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pentan-1-one
CID 60548006
2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 78947069
2-[2-[(1R)-1-hydroxyethyl]-5-methylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 63650745
2-[2-(1-hydroxyethyl)-5-methylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 63650116
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 119622613
2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone
CID 17110281
4-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 30798448
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 110878423
1-[4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496771
N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethyl-2-(5-methyl-2-propan-2-ylphenoxy)acetohydrazide
CID 7503497
1-(2,5-dimethylphenyl)-4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]butane-1,4-dione
CID 134033971

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone (CID 8857660) is 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone is Cc1ccc(C(C)C)c(OCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1.
What is the InChIKey of 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The InChIKey is YLYCPAQLNSIMGT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-15(2)18-5-4-16(3)12-19(18)26-13-20(23)22-9-7-21(8-10-22)17-6-11-27(24,25)14-17/h4-5,12,15,17H,6-11,13-14H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone has a molecular weight of 394.54 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 8857660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).