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

C23H24N4O3S — CID 41270698

IUPAC(3R)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(CN2C(=O)C[C@@H](N3CCN(c4nc5ccccc5s4)CC3)C2=O)cc1
InChIInChI=1S/C23H24N4O3S/c1-30-17-8-6-16(7-9-17)15-27-21(28)14-19(22(27)29)25-10-12-26(13-11-25)23-24-18-4-2-3-5-20(18)31-23/h2-9,19H,10-15H2,1H3/t19-/m1/s1
InChIKeyYHUKBPJXPONGJQ-LJQANCHMSA-N
MW436.54 g/mol
LogP2.75
Rot. Bonds5

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

(3R)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione (PubChem CID 41270698) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is (3R)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
PubChem CID41270698
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name(3R)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(CN2C(=O)C[C@@H](N3CCN(c4nc5ccccc5s4)CC3)C2=O)cc1
InChIInChI=1S/C23H24N4O3S/c1-30-17-8-6-16(7-9-17)15-27-21(28)14-19(22(27)29)25-10-12-26(13-11-25)23-24-18-4-2-3-5-20(18)31-23/h2-9,19H,10-15H2,1H3/t19-/m1/s1
InChIKeyYHUKBPJXPONGJQ-LJQANCHMSA-N
XLogP2.75
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 7305351
3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione
CID 2936653
1-[(4-methoxyphenyl)methyl]-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 5298834
(3S)-1-benzyl-3-[4-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 51620013
1-(1,3-benzodioxol-5-yl)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 5296810
1-[(4-chlorophenyl)methyl]-3-[4-(2-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 17391217
2-(4-benzylpiperazin-1-yl)-6-methoxy-1,3-benzothiazole
CID 90601897
2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-1,3-benzothiazole
CID 7130398
1-benzyl-3-[4-(2-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 18078344
(3R)-3-benzyl-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 2176488
(3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 15896261
4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-N,N-dimethylaniline
CID 3201775

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione (CID 41270698) is (3R)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione is COc1ccc(CN2C(=O)C[C@@H](N3CCN(c4nc5ccccc5s4)CC3)C2=O)cc1.
What is the InChIKey of (3R)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione?
The InChIKey is YHUKBPJXPONGJQ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-30-17-8-6-16(7-9-17)15-27-21(28)14-19(22(27)29)25-10-12-26(13-11-25)23-24-18-4-2-3-5-20(18)31-23/h2-9,19H,10-15H2,1H3/t19-/m1/s1.
What are the key properties of (3R)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione?
(3R)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione has a molecular weight of 436.54 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 41270698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).