3-[6-[1-methyl-2-(1,3-thiazol-4-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H17N5O3S — CID 171075983

IUPAC3-[6-[1-methyl-2-(1,3-thiazol-4-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1cc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc1-c1cscn1
InChIInChI=1S/C20H17N5O3S/c1-24-8-14(22-18(24)15-9-29-10-21-15)11-2-3-13-12(6-11)7-25(20(13)28)16-4-5-17(26)23-19(16)27/h2-3,6,8-10,16H,4-5,7H2,1H3,(H,23,26,27)
InChIKeyNTVGEKQEWPJHGI-UHFFFAOYSA-N
MW407.46 g/mol
LogP1.97
Rot. Bonds3

About 3-[6-[1-methyl-2-(1,3-thiazol-4-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-methyl-2-(1,3-thiazol-4-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171075983) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is 3-[6-[1-methyl-2-(1,3-thiazol-4-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-methyl-2-(1,3-thiazol-4-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171075983
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC Name3-[6-[1-methyl-2-(1,3-thiazol-4-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1cc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc1-c1cscn1
InChIInChI=1S/C20H17N5O3S/c1-24-8-14(22-18(24)15-9-29-10-21-15)11-2-3-13-12(6-11)7-25(20(13)28)16-4-5-17(26)23-19(16)27/h2-3,6,8-10,16H,4-5,7H2,1H3,(H,23,26,27)
InChIKeyNTVGEKQEWPJHGI-UHFFFAOYSA-N
XLogP1.97
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577605
3-[6-[2-(2-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075791
3-[6-[2-(2-fluoro-4-methylphenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075108
3-[6-[2-(1H-indol-5-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177240855
3-[6-[2-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075702
2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylimidazol-2-yl]benzonitrile
CID 171577475
3-[6-[2-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075234
3-[6-[1-methyl-2-(4-methylcyclohexyl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577588
3-[6-(5-methyl-1H-pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162723744
3-[6-(6-ethoxypyrazin-2-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167854838
3-[6-[1-methyl-4-(methylamino)imidazo[4,5-c]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166174017
3-[6-(2-methylphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167767771

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-methyl-2-(1,3-thiazol-4-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[1-methyl-2-(1,3-thiazol-4-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171075983) is 3-[6-[1-methyl-2-(1,3-thiazol-4-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1-methyl-2-(1,3-thiazol-4-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1-methyl-2-(1,3-thiazol-4-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1cc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc1-c1cscn1.
What is the InChIKey of 3-[6-[1-methyl-2-(1,3-thiazol-4-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is NTVGEKQEWPJHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c1-24-8-14(22-18(24)15-9-29-10-21-15)11-2-3-13-12(6-11)7-25(20(13)28)16-4-5-17(26)23-19(16)27/h2-3,6,8-10,16H,4-5,7H2,1H3,(H,23,26,27).
What are the key properties of 3-[6-[1-methyl-2-(1,3-thiazol-4-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[1-methyl-2-(1,3-thiazol-4-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 407.46 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-methyl-2-(1,3-thiazol-4-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171075983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).