1-[3-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione

C24H24N4O3S — CID 41116558

IUPAC1-[3-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
SMILESCc1cc(C)c2nc(N3CCN(C(=O)c4cccc(N5C(=O)CCC5=O)c4)CC3)sc2c1
InChIInChI=1S/C24H24N4O3S/c1-15-12-16(2)22-19(13-15)32-24(25-22)27-10-8-26(9-11-27)23(31)17-4-3-5-18(14-17)28-20(29)6-7-21(28)30/h3-5,12-14H,6-11H2,1-2H3
InChIKeyHYWNSGXQYFEHEZ-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.53
Rot. Bonds3

About 1-[3-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione

1-[3-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione (PubChem CID 41116558) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 1-[3-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
PubChem CID41116558
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name1-[3-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
SMILESCc1cc(C)c2nc(N3CCN(C(=O)c4cccc(N5C(=O)CCC5=O)c4)CC3)sc2c1
InChIInChI=1S/C24H24N4O3S/c1-15-12-16(2)22-19(13-15)32-24(25-22)27-10-8-26(9-11-27)23(31)17-4-3-5-18(14-17)28-20(29)6-7-21(28)30/h3-5,12-14H,6-11H2,1-2H3
InChIKeyHYWNSGXQYFEHEZ-UHFFFAOYSA-N
XLogP3.53
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.53
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

1-[3-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 41116489
(3-bromophenyl)-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116534
1-[3-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 41116420
[4-(dimethylamino)phenyl]-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539838
1-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 7539840
1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 9153319
2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
CID 16941699
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7539819
[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 7539565
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 7577746
[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 26843254
[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 7578593

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[3-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione (CID 41116558) is 1-[3-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione is Cc1cc(C)c2nc(N3CCN(C(=O)c4cccc(N5C(=O)CCC5=O)c4)CC3)sc2c1.
What is the InChIKey of 1-[3-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione?
The InChIKey is HYWNSGXQYFEHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-15-12-16(2)22-19(13-15)32-24(25-22)27-10-8-26(9-11-27)23(31)17-4-3-5-18(14-17)28-20(29)6-7-21(28)30/h3-5,12-14H,6-11H2,1-2H3.
What are the key properties of 1-[3-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione?
1-[3-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione has a molecular weight of 448.55 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 41116558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).