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

C17H24N2O4S — CID 9077328

IUPAC[(3S)-1,1-dioxothiolan-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)[C@@H]3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C17H24N2O4S/c1-23-16-4-2-14(3-5-16)12-18-7-9-19(10-8-18)17(20)15-6-11-24(21,22)13-15/h2-5,15H,6-13H2,1H3/t15-/m1/s1
InChIKeyJJMCECIXNHLZTJ-OAHLLOKOSA-N
MW352.46 g/mol
LogP0.77
Rot. Bonds4

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

[(3S)-1,1-dioxothiolan-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 9077328) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is [(3S)-1,1-dioxothiolan-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-1,1-dioxothiolan-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID9077328
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name[(3S)-1,1-dioxothiolan-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)[C@@H]3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C17H24N2O4S/c1-23-16-4-2-14(3-5-16)12-18-7-9-19(10-8-18)17(20)15-6-11-24(21,22)13-15/h2-5,15H,6-13H2,1H3/t15-/m1/s1
InChIKeyJJMCECIXNHLZTJ-OAHLLOKOSA-N
XLogP0.77
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

cyclohexyl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398878
(4-ethylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 3409585
[(3S)-1,1-dioxothiolan-3-yl]-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 8530548
[1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 25455222
aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110364752
[(3R)-1,1-dioxothiolan-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 95601653
(1,1-dioxothiolan-3-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 56809428
[(3S)-1,1-dioxothiolan-3-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 94474525
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 42923947
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398874
[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid
CID 662630

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone (CID 9077328) is [(3S)-1,1-dioxothiolan-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(3S)-1,1-dioxothiolan-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [(3S)-1,1-dioxothiolan-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone is COc1ccc(CN2CCN(C(=O)[C@@H]3CCS(=O)(=O)C3)CC2)cc1.
What is the InChIKey of [(3S)-1,1-dioxothiolan-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is JJMCECIXNHLZTJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-23-16-4-2-14(3-5-16)12-18-7-9-19(10-8-18)17(20)15-6-11-24(21,22)13-15/h2-5,15H,6-13H2,1H3/t15-/m1/s1.
What are the key properties of [(3S)-1,1-dioxothiolan-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone?
[(3S)-1,1-dioxothiolan-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 352.46 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dioxothiolan-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 9077328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).