(3R)-3-(4-benzylpiperazin-1-yl)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione

C29H28N4O2S — CID 30633686

IUPAC(3R)-3-(4-benzylpiperazin-1-yl)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
SMILESCc1ccc2nc(-c3ccc(N4C(=O)C[C@@H](N5CCN(Cc6ccccc6)CC5)C4=O)cc3)sc2c1
InChIInChI=1S/C29H28N4O2S/c1-20-7-12-24-26(17-20)36-28(30-24)22-8-10-23(11-9-22)33-27(34)18-25(29(33)35)32-15-13-31(14-16-32)19-21-5-3-2-4-6-21/h2-12,17,25H,13-16,18-19H2,1H3/t25-/m1/s1
InChIKeyRXKNKNGWOZEYSX-RUZDIDTESA-N
MW496.64 g/mol
LogP4.72
Rot. Bonds5

About (3R)-3-(4-benzylpiperazin-1-yl)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione

(3R)-3-(4-benzylpiperazin-1-yl)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione (PubChem CID 30633686) has the molecular formula C29H28N4O2S and a molecular weight of 496.64 g/mol. Its IUPAC name is (3R)-3-(4-benzylpiperazin-1-yl)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-(4-benzylpiperazin-1-yl)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
PubChem CID30633686
Molecular FormulaC29H28N4O2S
Molecular Weight496.64 g/mol
Exact Mass496.19
IUPAC Name(3R)-3-(4-benzylpiperazin-1-yl)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
SMILESCc1ccc2nc(-c3ccc(N4C(=O)C[C@@H](N5CCN(Cc6ccccc6)CC5)C4=O)cc3)sc2c1
InChIInChI=1S/C29H28N4O2S/c1-20-7-12-24-26(17-20)36-28(30-24)22-8-10-23(11-9-22)33-27(34)18-25(29(33)35)32-15-13-31(14-16-32)19-21-5-3-2-4-6-21/h2-12,17,25H,13-16,18-19H2,1H3/t25-/m1/s1
InChIKeyRXKNKNGWOZEYSX-RUZDIDTESA-N
XLogP4.72
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.72
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

(3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 1023406
(3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-morpholin-4-ylpyrrolidine-2,5-dione
CID 2118343
(3S)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 1230638
(3S)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 100911154
3-(2,6-dimethylmorpholin-4-yl)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 2927932
(3R)-3-(4-benzylpiperazin-1-yl)-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1115575
(3S)-1-(4-chlorophenyl)-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 9357851
(3R)-3-(cyclopropylamino)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 40561365
3-(4-benzylpiperazin-1-yl)-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
CID 3109148
3-[2-(2-chlorophenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 4564696
(3S)-3-(4-benzylpiperazin-1-yl)-1-(2-bromo-4-methylphenyl)pyrrolidine-2,5-dione
CID 51621006
N-benzyl-4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23914940

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-benzylpiperazin-1-yl)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-(4-benzylpiperazin-1-yl)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione (CID 30633686) is (3R)-3-(4-benzylpiperazin-1-yl)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-(4-benzylpiperazin-1-yl)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-(4-benzylpiperazin-1-yl)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione is Cc1ccc2nc(-c3ccc(N4C(=O)C[C@@H](N5CCN(Cc6ccccc6)CC5)C4=O)cc3)sc2c1.
What is the InChIKey of (3R)-3-(4-benzylpiperazin-1-yl)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione?
The InChIKey is RXKNKNGWOZEYSX-RUZDIDTESA-N. The full InChI is InChI=1S/C29H28N4O2S/c1-20-7-12-24-26(17-20)36-28(30-24)22-8-10-23(11-9-22)33-27(34)18-25(29(33)35)32-15-13-31(14-16-32)19-21-5-3-2-4-6-21/h2-12,17,25H,13-16,18-19H2,1H3/t25-/m1/s1.
What are the key properties of (3R)-3-(4-benzylpiperazin-1-yl)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione?
(3R)-3-(4-benzylpiperazin-1-yl)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione has a molecular weight of 496.64 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-benzylpiperazin-1-yl)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 30633686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).