(3S)-3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

C23H23N3O3S — CID 100841440

IUPAC(3S)-3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](N3CCC[C@@H](c4nc5ccccc5s4)C3)C2=O)cc1
InChIInChI=1S/C23H23N3O3S/c1-29-17-10-8-16(9-11-17)26-21(27)13-19(23(26)28)25-12-4-5-15(14-25)22-24-18-6-2-3-7-20(18)30-22/h2-3,6-11,15,19H,4-5,12-14H2,1H3/t15-,19+/m1/s1
InChIKeyCIUAZHNDAIVYBK-BEFAXECRSA-N
MW421.52 g/mol
LogP3.82
Rot. Bonds4

About (3S)-3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

(3S)-3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 100841440) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is (3S)-3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID100841440
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name(3S)-3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](N3CCC[C@@H](c4nc5ccccc5s4)C3)C2=O)cc1
InChIInChI=1S/C23H23N3O3S/c1-29-17-10-8-16(9-11-17)26-21(27)13-19(23(26)28)25-12-4-5-15(14-25)22-24-18-6-2-3-7-20(18)30-22/h2-3,6-11,15,19H,4-5,12-14H2,1H3/t15-,19+/m1/s1
InChIKeyCIUAZHNDAIVYBK-BEFAXECRSA-N
XLogP3.82
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 1301775
(3S)-1-(4-methoxyphenyl)-3-[4-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1070802
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 2950190
3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,5-dione
CID 4056687
1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 9235019
(3S)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 51531972
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 17491736
(5R)-3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 41183639
(E)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 9235400
2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 3825006
2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole
CID 9388228

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (CID 100841440) is (3S)-3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)C[C@H](N3CCC[C@@H](c4nc5ccccc5s4)C3)C2=O)cc1.
What is the InChIKey of (3S)-3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is CIUAZHNDAIVYBK-BEFAXECRSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-29-17-10-8-16(9-11-17)26-21(27)13-19(23(26)28)25-12-4-5-15(14-25)22-24-18-6-2-3-7-20(18)30-22/h2-3,6-11,15,19H,4-5,12-14H2,1H3/t15-,19+/m1/s1.
What are the key properties of (3S)-3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
(3S)-3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 421.52 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 100841440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).