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

C18H26N2O4S — CID 100733502

IUPAC1-[4-[[(3S)-1,1-dioxothiolan-3-yl]methyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCN(C[C@@H]3CCS(=O)(=O)C3)CC2)c1
InChIInChI=1S/C18H26N2O4S/c1-24-17-4-2-3-15(11-17)12-18(21)20-8-6-19(7-9-20)13-16-5-10-25(22,23)14-16/h2-4,11,16H,5-10,12-14H2,1H3/t16-/m0/s1
InChIKeyNQJOYYCZUOWTHB-INIZCTEOSA-N
MW366.48 g/mol
LogP0.82
Rot. Bonds5

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

1-[4-[[(3S)-1,1-dioxothiolan-3-yl]methyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 100733502) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is 1-[4-[[(3S)-1,1-dioxothiolan-3-yl]methyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[[(3S)-1,1-dioxothiolan-3-yl]methyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID100733502
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name1-[4-[[(3S)-1,1-dioxothiolan-3-yl]methyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCN(C[C@@H]3CCS(=O)(=O)C3)CC2)c1
InChIInChI=1S/C18H26N2O4S/c1-24-17-4-2-3-15(11-17)12-18(21)20-8-6-19(7-9-20)13-16-5-10-25(22,23)14-16/h2-4,11,16H,5-10,12-14H2,1H3/t16-/m0/s1
InChIKeyNQJOYYCZUOWTHB-INIZCTEOSA-N
XLogP0.82
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]acetonitrile
CID 47439819
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenyl)ethanone
CID 127120206
1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 57442714
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563
ethyl 2-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]acetate
CID 134032771
2-(3-methoxyphenyl)-1-(4-propyl-1,4-diazepan-1-yl)ethanone
CID 56822423
1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110817966
1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 138380623
N-cyclopentyl-4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carboxamide
CID 110811015
2-(3-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]piperazin-1-yl]ethanone;hydrochloride
CID 119754913
2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)piperazin-1-yl]ethanone
CID 48868393

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3S)-1,1-dioxothiolan-3-yl]methyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-[[(3S)-1,1-dioxothiolan-3-yl]methyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone (CID 100733502) is 1-[4-[[(3S)-1,1-dioxothiolan-3-yl]methyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-[[(3S)-1,1-dioxothiolan-3-yl]methyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-[[(3S)-1,1-dioxothiolan-3-yl]methyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCN(C[C@@H]3CCS(=O)(=O)C3)CC2)c1.
What is the InChIKey of 1-[4-[[(3S)-1,1-dioxothiolan-3-yl]methyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is NQJOYYCZUOWTHB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-24-17-4-2-3-15(11-17)12-18(21)20-8-6-19(7-9-20)13-16-5-10-25(22,23)14-16/h2-4,11,16H,5-10,12-14H2,1H3/t16-/m0/s1.
What are the key properties of 1-[4-[[(3S)-1,1-dioxothiolan-3-yl]methyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone?
1-[4-[[(3S)-1,1-dioxothiolan-3-yl]methyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 366.48 g/mol, XLogP of 0.82, 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]methyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 100733502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).