[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate

C24H25N3O4S2 — CID 87048553

IUPAC[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate
SMILESCOc1ccc(N2C(=O)CC(SC(=S)N3CCN(c4ccc(C(C)=O)cc4)CC3)C2=O)cc1
InChIInChI=1S/C24H25N3O4S2/c1-16(28)17-3-5-18(6-4-17)25-11-13-26(14-12-25)24(32)33-21-15-22(29)27(23(21)30)19-7-9-20(31-2)10-8-19/h3-10,21H,11-15H2,1-2H3
InChIKeyFVIRNAZDCCUBMD-UHFFFAOYSA-N
MW483.62 g/mol
LogP3.37
Rot. Bonds5

About [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate

[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate (PubChem CID 87048553) has the molecular formula C24H25N3O4S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate
PubChem CID87048553
Molecular FormulaC24H25N3O4S2
Molecular Weight483.62 g/mol
Exact Mass483.13
IUPAC Name[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate
SMILESCOc1ccc(N2C(=O)CC(SC(=S)N3CCN(c4ccc(C(C)=O)cc4)CC3)C2=O)cc1
InChIInChI=1S/C24H25N3O4S2/c1-16(28)17-3-5-18(6-4-17)25-11-13-26(14-12-25)24(32)33-21-15-22(29)27(23(21)30)19-7-9-20(31-2)10-8-19/h3-10,21H,11-15H2,1-2H3
InChIKeyFVIRNAZDCCUBMD-UHFFFAOYSA-N
XLogP3.37
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate
CID 87048559
[(3R)-1-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate
CID 99129797
4-[(3R)-3-[N'-[1-(4-methoxyphenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 129441338
methyl 4-[(3S)-3-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 100823406
[2,5-dioxo-1-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate
CID 19057800
[(3R)-2,5-dioxo-1-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-3-yl] morpholine-4-carbodithioate
CID 99129765
1-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 9159086
[(3R)-1-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl]-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate
CID 99129544
(3R)-3-[4-(4-benzoylphenyl)piperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 41242699
[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidothioate
CID 136732715
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidothioate
CID 135613344
phenacyl 4-[(3R)-2,5-dioxo-3-(piperidine-1-carbothioylsulfanyl)pyrrolidin-1-yl]benzoate
CID 99129696

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate?
The IUPAC name of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate (CID 87048553) is [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate.
What is the SMILES notation for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate?
The canonical SMILES for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate is COc1ccc(N2C(=O)CC(SC(=S)N3CCN(c4ccc(C(C)=O)cc4)CC3)C2=O)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate?
The InChIKey is FVIRNAZDCCUBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S2/c1-16(28)17-3-5-18(6-4-17)25-11-13-26(14-12-25)24(32)33-21-15-22(29)27(23(21)30)19-7-9-20(31-2)10-8-19/h3-10,21H,11-15H2,1-2H3.
What are the key properties of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate?
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate has a molecular weight of 483.62 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate is sourced from PubChem (CID 87048553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).