2-[1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione

C26H28N4O3S — CID 108756339

IUPAC2-[1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
SMILESCCc1ccc2nc(N3CCN(C(=O)C(C(C)C)N4C(=O)c5ccccc5C4=O)CC3)sc2c1
InChIInChI=1S/C26H28N4O3S/c1-4-17-9-10-20-21(15-17)34-26(27-20)29-13-11-28(12-14-29)25(33)22(16(2)3)30-23(31)18-7-5-6-8-19(18)24(30)32/h5-10,15-16,22H,4,11-14H2,1-3H3
InChIKeyLVAPXAQZABJAIX-UHFFFAOYSA-N
MW476.60 g/mol
LogP3.83
Rot. Bonds5

About 2-[1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione

2-[1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione (PubChem CID 108756339) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-[1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
PubChem CID108756339
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name2-[1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
SMILESCCc1ccc2nc(N3CCN(C(=O)C(C(C)C)N4C(=O)c5ccccc5C4=O)CC3)sc2c1
InChIInChI=1S/C26H28N4O3S/c1-4-17-9-10-20-21(15-17)34-26(27-20)29-13-11-28(12-14-29)25(33)22(16(2)3)30-23(31)18-7-5-6-8-19(18)24(30)32/h5-10,15-16,22H,4,11-14H2,1-3H3
InChIKeyLVAPXAQZABJAIX-UHFFFAOYSA-N
XLogP3.83
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.83
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-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7538935
(2-chlorophenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538906
1-[2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-2,6-dimethylpyridin-4-one
CID 108811548
(E)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]but-2-en-1-one
CID 108756307
[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone
CID 121083130
[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 7538941
[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 108756308
1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 108732959
(3,4-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538926
(2,5-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538954
6-ethyl-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081540
(2,5-dichlorothiophen-3-yl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41115059

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione (CID 108756339) is 2-[1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione is CCc1ccc2nc(N3CCN(C(=O)C(C(C)C)N4C(=O)c5ccccc5C4=O)CC3)sc2c1.
What is the InChIKey of 2-[1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione?
The InChIKey is LVAPXAQZABJAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-4-17-9-10-20-21(15-17)34-26(27-20)29-13-11-28(12-14-29)25(33)22(16(2)3)30-23(31)18-7-5-6-8-19(18)24(30)32/h5-10,15-16,22H,4,11-14H2,1-3H3.
What are the key properties of 2-[1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione?
2-[1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione has a molecular weight of 476.60 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 108756339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).