2-(2,6-dioxopiperidin-3-yl)-4-[4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butylamino]isoindole-1,3-dione

C25H25N5O4S — CID 166426431

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butylamino]isoindole-1,3-dione
SMILESCc1ccc2sc(NCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nc2c1
InChIInChI=1S/C25H25N5O4S/c1-14-7-9-19-17(13-14)28-25(35-19)27-12-3-2-11-26-16-6-4-5-15-21(16)24(34)30(23(15)33)18-8-10-20(31)29-22(18)32/h4-7,9,13,18,26H,2-3,8,10-12H2,1H3,(H,27,28)(H,29,31,32)
InChIKeyUJOLNLKDHKDUFW-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.31
Rot. Bonds8

About 2-(2,6-dioxopiperidin-3-yl)-4-[4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butylamino]isoindole-1,3-dione (PubChem CID 166426431) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butylamino]isoindole-1,3-dione
PubChem CID166426431
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butylamino]isoindole-1,3-dione
SMILESCc1ccc2sc(NCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nc2c1
InChIInChI=1S/C25H25N5O4S/c1-14-7-9-19-17(13-14)28-25(35-19)27-12-3-2-11-26-16-6-4-5-15-21(16)24(34)30(23(15)33)18-8-10-20(31)29-22(18)32/h4-7,9,13,18,26H,2-3,8,10-12H2,1H3,(H,27,28)(H,29,31,32)
InChIKeyUJOLNLKDHKDUFW-UHFFFAOYSA-N
XLogP3.31
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
2-(2,6-dioxopiperidin-3-yl)-4-[4-[(2-methylpyrimidin-4-yl)amino]butylamino]isoindole-1,3-dione
CID 166426435
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decylcarbamic acid
CID 155011882
2-(2,6-dioxopiperidin-3-yl)-4-(6-hydroxyhexylamino)isoindole-1,3-dione
CID 138534322
4-(7-aminoheptylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 139211247
2-(2,6-dioxopiperidin-3-yl)-4-(4-tritiobutylamino)isoindole-1,3-dione
CID 156686292
4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanal;methanol
CID 168902985
5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl 4-methylbenzenesulfonate
CID 166545616
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
4-[7-(cyclohexylamino)heptylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 156788817

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butylamino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butylamino]isoindole-1,3-dione (CID 166426431) is 2-(2,6-dioxopiperidin-3-yl)-4-[4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butylamino]isoindole-1,3-dione is Cc1ccc2sc(NCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nc2c1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butylamino]isoindole-1,3-dione?
The InChIKey is UJOLNLKDHKDUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-14-7-9-19-17(13-14)28-25(35-19)27-12-3-2-11-26-16-6-4-5-15-21(16)24(34)30(23(15)33)18-8-10-20(31)29-22(18)32/h4-7,9,13,18,26H,2-3,8,10-12H2,1H3,(H,27,28)(H,29,31,32).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butylamino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butylamino]isoindole-1,3-dione has a molecular weight of 491.57 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butylamino]isoindole-1,3-dione is sourced from PubChem (CID 166426431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).