1-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione

C19H22N4O3S — CID 7539840

IUPAC1-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
SMILESCc1cc(C)c2nc(N3CCN(C(=O)CN4C(=O)CCC4=O)CC3)sc2c1
InChIInChI=1S/C19H22N4O3S/c1-12-9-13(2)18-14(10-12)27-19(20-18)22-7-5-21(6-8-22)17(26)11-23-15(24)3-4-16(23)25/h9-10H,3-8,11H2,1-2H3
InChIKeyOBJRWAKJDKUELY-UHFFFAOYSA-N
MW386.48 g/mol
LogP1.71
Rot. Bonds3

About 1-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione

1-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione (PubChem CID 7539840) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 1-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
PubChem CID7539840
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name1-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
SMILESCc1cc(C)c2nc(N3CCN(C(=O)CN4C(=O)CCC4=O)CC3)sc2c1
InChIInChI=1S/C19H22N4O3S/c1-12-9-13(2)18-14(10-12)27-19(20-18)22-7-5-21(6-8-22)17(26)11-23-15(24)3-4-16(23)25/h9-10H,3-8,11H2,1-2H3
InChIKeyOBJRWAKJDKUELY-UHFFFAOYSA-N
XLogP1.71
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 51.71
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

2-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 41116552
S-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl] ethanethioate
CID 16949247
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 43983251
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
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
CID 7539873
1-[3-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 41116558
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 43982642
2-[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 172902520
[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 121083247
[4-(dimethylamino)phenyl]-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539838
[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 20883887

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione (CID 7539840) is 1-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione is Cc1cc(C)c2nc(N3CCN(C(=O)CN4C(=O)CCC4=O)CC3)sc2c1.
What is the InChIKey of 1-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
The InChIKey is OBJRWAKJDKUELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-12-9-13(2)18-14(10-12)27-19(20-18)22-7-5-21(6-8-22)17(26)11-23-15(24)3-4-16(23)25/h9-10H,3-8,11H2,1-2H3.
What are the key properties of 1-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
1-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione has a molecular weight of 386.48 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 7539840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).