1-(1,3-benzodioxol-5-yl)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidine-2,5-dione

C22H20N4O4S — CID 5296810

IUPAC1-(1,3-benzodioxol-5-yl)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(c3nc4ccccc4s3)CC2)C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H20N4O4S/c27-20-12-16(21(28)26(20)14-5-6-17-18(11-14)30-13-29-17)24-7-9-25(10-8-24)22-23-15-3-1-2-4-19(15)31-22/h1-6,11,16H,7-10,12-13H2
InChIKeyHNADUVBNUWVUMI-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.48
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidine-2,5-dione

1-(1,3-benzodioxol-5-yl)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 5296810) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID5296810
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(c3nc4ccccc4s3)CC2)C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H20N4O4S/c27-20-12-16(21(28)26(20)14-5-6-17-18(11-14)30-13-29-17)24-7-9-25(10-8-24)22-23-15-3-1-2-4-19(15)31-22/h1-6,11,16H,7-10,12-13H2
InChIKeyHNADUVBNUWVUMI-UHFFFAOYSA-N
XLogP2.48
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(1,3-benzodioxol-5-yl)-3-[4-(4-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 7305222
3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione
CID 2936653
(3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 28922649
(3R)-1-(1,3-benzodioxol-5-yl)-3-morpholin-4-ylpyrrolidine-2,5-dione
CID 7126435
(3S)-1-(1,3-benzodioxol-5-yl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 41270678
(3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 27523171
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1214367
1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidine-4-carbonitrile
CID 2996986
(3S)-N-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-(1,3-benzothiazol-2-yl)piperidin-3-amine
CID 26411291
3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 2857585
(3R)-1-(1,3-benzodioxol-5-yl)-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrrolidine-2,5-dione
CID 7332545
(3R)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 41270698

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidine-2,5-dione (CID 5296810) is 1-(1,3-benzodioxol-5-yl)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidine-2,5-dione is O=C1CC(N2CCN(c3nc4ccccc4s3)CC2)C(=O)N1c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is HNADUVBNUWVUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c27-20-12-16(21(28)26(20)14-5-6-17-18(11-14)30-13-29-17)24-7-9-25(10-8-24)22-23-15-3-1-2-4-19(15)31-22/h1-6,11,16H,7-10,12-13H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidine-2,5-dione?
1-(1,3-benzodioxol-5-yl)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 436.49 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 5296810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).