3-[6-(1,3-benzothiazol-2-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H18N4O3S — CID 167974013

IUPAC3-[6-(1,3-benzothiazol-2-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(NCc4nc5ccccc5s4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H18N4O3S/c26-18-8-7-16(20(27)24-18)25-11-12-9-13(5-6-14(12)21(25)28)22-10-19-23-15-3-1-2-4-17(15)29-19/h1-6,9,16,22H,7-8,10-11H2,(H,24,26,27)
InChIKeyHJTFATVQLPADIB-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.67
Rot. Bonds4

About 3-[6-(1,3-benzothiazol-2-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-(1,3-benzothiazol-2-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167974013) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 3-[6-(1,3-benzothiazol-2-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-(1,3-benzothiazol-2-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167974013
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name3-[6-(1,3-benzothiazol-2-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(NCc4nc5ccccc5s4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H18N4O3S/c26-18-8-7-16(20(27)24-18)25-11-12-9-13(5-6-14(12)21(25)28)22-10-19-23-15-3-1-2-4-17(15)29-19/h1-6,9,16,22H,7-8,10-11H2,(H,24,26,27)
InChIKeyHJTFATVQLPADIB-UHFFFAOYSA-N
XLogP2.67
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[6-(1,3-benzothiazol-2-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-[(6-hydroxynaphthalen-2-yl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166819473
3-[6-(2-bromoethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167274132
1,3-benzothiazol-2-ylmethyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate
CID 176717831
3-[6-(isoquinolin-7-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166819471
3-[3-oxo-6-[(2-pyrazol-1-ylphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167953745
3-[6-[(3-methoxynaphthalen-2-yl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166819511
4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]methyl]benzoic acid
CID 166069290
3-[3-oxo-6-(prop-2-ynylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156508011
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]urea
CID 167777917
3-[3-oxo-6-[(1,2,3,4-tetrahydroisoquinolin-6-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742456
3-[6-[(6,7-dimethoxynaphthalen-2-yl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166819432
3-[6-[[3-(methylaminomethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735749

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,3-benzothiazol-2-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-(1,3-benzothiazol-2-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167974013) is 3-[6-(1,3-benzothiazol-2-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-(1,3-benzothiazol-2-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-(1,3-benzothiazol-2-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(NCc4nc5ccccc5s4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-(1,3-benzothiazol-2-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is HJTFATVQLPADIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c26-18-8-7-16(20(27)24-18)25-11-12-9-13(5-6-14(12)21(25)28)22-10-19-23-15-3-1-2-4-17(15)29-19/h1-6,9,16,22H,7-8,10-11H2,(H,24,26,27).
What are the key properties of 3-[6-(1,3-benzothiazol-2-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-(1,3-benzothiazol-2-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 406.47 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,3-benzothiazol-2-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167974013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).