4-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile

C18H23N3O5S — CID 30798448

IUPAC4-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H23N3O5S/c1-25-17-10-14(11-19)2-3-16(17)26-12-18(22)21-7-5-20(6-8-21)15-4-9-27(23,24)13-15/h2-3,10,15H,4-9,12-13H2,1H3/t15-/m1/s1
InChIKeyHUFFZPBPFUJWTE-OAHLLOKOSA-N
MW393.47 g/mol
LogP0.28
Rot. Bonds5

About 4-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile

4-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile (PubChem CID 30798448) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is 4-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
PubChem CID30798448
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name4-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H23N3O5S/c1-25-17-10-14(11-19)2-3-16(17)26-12-18(22)21-7-5-20(6-8-21)15-4-9-27(23,24)13-15/h2-3,10,15H,4-9,12-13H2,1H3/t15-/m1/s1
InChIKeyHUFFZPBPFUJWTE-OAHLLOKOSA-N
XLogP0.28
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile with MolForge

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Related Compounds

4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 41070256
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 85026674
4-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 56802461
1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 8857660
2-(4-chloro-2-cyclohexylphenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 55773325
2-(4-cyano-2-methoxyphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 7533418
3-methoxy-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]benzonitrile
CID 51074220
3-methoxy-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 51173931
4-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 2548087
4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile
CID 63903452
4-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 94103263
4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethoxy]-3-methoxybenzonitrile
CID 56796156

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile (CID 30798448) is 4-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile is COc1cc(C#N)ccc1OCC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 4-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile?
The InChIKey is HUFFZPBPFUJWTE-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-25-17-10-14(11-19)2-3-16(17)26-12-18(22)21-7-5-20(6-8-21)15-4-9-27(23,24)13-15/h2-3,10,15H,4-9,12-13H2,1H3/t15-/m1/s1.
What are the key properties of 4-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile?
4-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile has a molecular weight of 393.47 g/mol, XLogP of 0.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 30798448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).