1,3-benzothiazol-2-ylmethyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate

C23H20N4O5S — CID 176717831

IUPAC1,3-benzothiazol-2-ylmethyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate
SMILESO=C1CCC(N2Cc3ccc(CNC(=O)OCc4nc5ccccc5s4)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H20N4O5S/c28-19-8-7-17(21(29)26-19)27-11-14-6-5-13(9-15(14)22(27)30)10-24-23(31)32-12-20-25-16-3-1-2-4-18(16)33-20/h1-6,9,17H,7-8,10-12H2,(H,24,31)(H,26,28,29)
InChIKeyIDMQAYPBFWKNRB-UHFFFAOYSA-N
MW464.50 g/mol
LogP2.48
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate

1,3-benzothiazol-2-ylmethyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate (PubChem CID 176717831) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate
PubChem CID176717831
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC Name1,3-benzothiazol-2-ylmethyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate
SMILESO=C1CCC(N2Cc3ccc(CNC(=O)OCc4nc5ccccc5s4)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H20N4O5S/c28-19-8-7-17(21(29)26-19)27-11-14-6-5-13(9-15(14)22(27)30)10-24-23(31)32-12-20-25-16-3-1-2-4-18(16)33-20/h1-6,9,17H,7-8,10-12H2,(H,24,31)(H,26,28,29)
InChIKeyIDMQAYPBFWKNRB-UHFFFAOYSA-N
XLogP2.48
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-(2,2-dimethylpropyl)-4-methyl-1,3-thiazol-2-yl]methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate
CID 176718096
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[(2-methoxyphenyl)methyl]carbamate
CID 164584006
3-[6-(1,3-benzothiazol-2-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167974013
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-iodoiodanuidylcarbamate
CID 166074298
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-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate
CID 167850420
3-[3-oxo-5-[(quinolin-4-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166426797
(3-methoxycyclobutyl) N-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate
CID 175885219
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(6-phenyl-3-pyridinyl)carbamate
CID 164584253
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 164583864
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-(methylamino)prop-2-enyl]carbamate;methane
CID 164584062
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]quinoxaline-2-carboxamide
CID 168880034

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate (CID 176717831) is 1,3-benzothiazol-2-ylmethyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate is O=C1CCC(N2Cc3ccc(CNC(=O)OCc4nc5ccccc5s4)cc3C2=O)C(=O)N1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate?
The InChIKey is IDMQAYPBFWKNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S/c28-19-8-7-17(21(29)26-19)27-11-14-6-5-13(9-15(14)22(27)30)10-24-23(31)32-12-20-25-16-3-1-2-4-18(16)33-20/h1-6,9,17H,7-8,10-12H2,(H,24,31)(H,26,28,29).
What are the key properties of 1,3-benzothiazol-2-ylmethyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate?
1,3-benzothiazol-2-ylmethyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate has a molecular weight of 464.50 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate is sourced from PubChem (CID 176717831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).