4-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C23H28N6O4S — CID 166426424

IUPAC4-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(C)(C)c1nsc(NCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)n1
InChIInChI=1S/C23H28N6O4S/c1-23(2,3)21-27-22(34-28-21)25-12-5-4-11-24-14-8-6-7-13-17(14)20(33)29(19(13)32)15-9-10-16(30)26-18(15)31/h6-8,15,24H,4-5,9-12H2,1-3H3,(H,25,27,28)(H,26,30,31)
InChIKeyPMZKNPGMACDQLO-UHFFFAOYSA-N
MW484.58 g/mol
LogP2.54
Rot. Bonds8

About 4-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166426424) has the molecular formula C23H28N6O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is 4-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID166426424
Molecular FormulaC23H28N6O4S
Molecular Weight484.58 g/mol
Exact Mass484.19
IUPAC Name4-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(C)(C)c1nsc(NCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)n1
InChIInChI=1S/C23H28N6O4S/c1-23(2,3)21-27-22(34-28-21)25-12-5-4-11-24-14-8-6-7-13-17(14)20(33)29(19(13)32)15-9-10-16(30)26-18(15)31/h6-8,15,24H,4-5,9-12H2,1-3H3,(H,25,27,28)(H,26,30,31)
InChIKeyPMZKNPGMACDQLO-UHFFFAOYSA-N
XLogP2.54
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

4-(7-aminoheptylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 139211247
4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanal;methanol
CID 168902985
2-(2,6-dioxopiperidin-3-yl)-4-(6-hydroxyhexylamino)isoindole-1,3-dione
CID 138534322
2-(2,6-dioxopiperidin-3-yl)-4-[4-[(2-methylpyrimidin-4-yl)amino]butylamino]isoindole-1,3-dione
CID 166426435
2-(2,6-dioxopiperidin-3-yl)-4-(4-tritiobutylamino)isoindole-1,3-dione
CID 156686292
2-(2,6-dioxopiperidin-3-yl)-4-[4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butylamino]isoindole-1,3-dione
CID 166426431
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decylcarbamic acid
CID 155011882
tert-butyl 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoate
CID 146410711
2-(2,6-dioxopiperidin-3-yl)-4-(6-oxoheptylamino)isoindole-1,3-dione;ethane
CID 170704031
4-[3-(diethylamino)propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168941433
16-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexadecanamide
CID 171853695
2-(2,6-dioxopiperidin-3-yl)-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]isoindole-1,3-dione
CID 171726342

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166426424) is 4-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(C)(C)c1nsc(NCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)n1.
What is the InChIKey of 4-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is PMZKNPGMACDQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4S/c1-23(2,3)21-27-22(34-28-21)25-12-5-4-11-24-14-8-6-7-13-17(14)20(33)29(19(13)32)15-9-10-16(30)26-18(15)31/h6-8,15,24H,4-5,9-12H2,1-3H3,(H,25,27,28)(H,26,30,31).
What are the key properties of 4-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 484.58 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166426424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).