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

C24H26N4O3S — CID 1023406

IUPAC(3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
SMILESCc1ccc2nc(-c3ccc(N4C(=O)C[C@@H](N5CCN(CCO)CC5)C4=O)cc3)sc2c1
InChIInChI=1S/C24H26N4O3S/c1-16-2-7-19-21(14-16)32-23(25-19)17-3-5-18(6-4-17)28-22(30)15-20(24(28)31)27-10-8-26(9-11-27)12-13-29/h2-7,14,20,29H,8-13,15H2,1H3/t20-/m1/s1
InChIKeySMSNAXGJBCDNLY-HXUWFJFHSA-N
MW450.56 g/mol
LogP2.51
Rot. Bonds5

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

(3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione (PubChem CID 1023406) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is (3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
PubChem CID1023406
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name(3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
SMILESCc1ccc2nc(-c3ccc(N4C(=O)C[C@@H](N5CCN(CCO)CC5)C4=O)cc3)sc2c1
InChIInChI=1S/C24H26N4O3S/c1-16-2-7-19-21(14-16)32-23(25-19)17-3-5-18(6-4-17)28-22(30)15-20(24(28)31)27-10-8-26(9-11-27)12-13-29/h2-7,14,20,29H,8-13,15H2,1H3/t20-/m1/s1
InChIKeySMSNAXGJBCDNLY-HXUWFJFHSA-N
XLogP2.51
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(4-benzylpiperazin-1-yl)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 30633686
(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
1-(4-ethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 43844144
(3R)-3-(cyclopropylamino)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 40561365
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]pyrrolidine-2,5-dione
CID 3314754
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 2849920
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoacetamide
CID 108522915
N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]cyclopropanecarboxamide
CID 23886988
(3aR,7aS)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2301112

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione (CID 1023406) is (3R)-3-[4-(2-hydroxyethyl)piperazin-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-(2-hydroxyethyl)piperazin-1-yl]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[4-(2-hydroxyethyl)piperazin-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(CCO)CC5)C4=O)cc3)sc2c1.
What is the InChIKey of (3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione?
The InChIKey is SMSNAXGJBCDNLY-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-16-2-7-19-21(14-16)32-23(25-19)17-3-5-18(6-4-17)28-22(30)15-20(24(28)31)27-10-8-26(9-11-27)12-13-29/h2-7,14,20,29H,8-13,15H2,1H3/t20-/m1/s1.
What are the key properties of (3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione?
(3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione has a molecular weight of 450.56 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 1023406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).