N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2,3-dimethylquinoxaline-6-carboxamide

C22H16N6O3S — CID 108756301

IUPACN-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2,3-dimethylquinoxaline-6-carboxamide
SMILESCc1nc2ccc(C(=O)Nc3nnc(CN4C(=O)c5ccccc5C4=O)s3)cc2nc1C
InChIInChI=1S/C22H16N6O3S/c1-11-12(2)24-17-9-13(7-8-16(17)23-11)19(29)25-22-27-26-18(32-22)10-28-20(30)14-5-3-4-6-15(14)21(28)31/h3-9H,10H2,1-2H3,(H,25,27,29)
InChIKeyDROHKVOOZKOEMC-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.15
Rot. Bonds4

About N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2,3-dimethylquinoxaline-6-carboxamide

N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2,3-dimethylquinoxaline-6-carboxamide (PubChem CID 108756301) has the molecular formula C22H16N6O3S and a molecular weight of 444.48 g/mol. Its IUPAC name is N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2,3-dimethylquinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2,3-dimethylquinoxaline-6-carboxamide
PubChem CID108756301
Molecular FormulaC22H16N6O3S
Molecular Weight444.48 g/mol
Exact Mass444.10
IUPAC NameN-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2,3-dimethylquinoxaline-6-carboxamide
SMILESCc1nc2ccc(C(=O)Nc3nnc(CN4C(=O)c5ccccc5C4=O)s3)cc2nc1C
InChIInChI=1S/C22H16N6O3S/c1-11-12(2)24-17-9-13(7-8-16(17)23-11)19(29)25-22-27-26-18(32-22)10-28-20(30)14-5-3-4-6-15(14)21(28)31/h3-9H,10H2,1-2H3,(H,25,27,29)
InChIKeyDROHKVOOZKOEMC-UHFFFAOYSA-N
XLogP3.15
TPSA118.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-1,3-benzoxazole-5-carboxamide
CID 108811668
4-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 108756210
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 108732808
3-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 108756218
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3,5-dinitrobenzamide
CID 108732796
2,3-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)quinoxaline-6-carboxamide
CID 16644458
N-[5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2,3-dimethylquinoxaline-6-carboxamide
CID 134711899
2-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3764789
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyethoxy)acetamide
CID 108732800
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 108756226
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1-quinolin-2-ylpyrazole-4-carboxamide
CID 108810853
3-(1,3-dioxoisoindol-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 17297201

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2,3-dimethylquinoxaline-6-carboxamide?
The IUPAC name of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2,3-dimethylquinoxaline-6-carboxamide (CID 108756301) is N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2,3-dimethylquinoxaline-6-carboxamide.
What is the SMILES notation for N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2,3-dimethylquinoxaline-6-carboxamide?
The canonical SMILES for N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2,3-dimethylquinoxaline-6-carboxamide is Cc1nc2ccc(C(=O)Nc3nnc(CN4C(=O)c5ccccc5C4=O)s3)cc2nc1C.
What is the InChIKey of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2,3-dimethylquinoxaline-6-carboxamide?
The InChIKey is DROHKVOOZKOEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O3S/c1-11-12(2)24-17-9-13(7-8-16(17)23-11)19(29)25-22-27-26-18(32-22)10-28-20(30)14-5-3-4-6-15(14)21(28)31/h3-9H,10H2,1-2H3,(H,25,27,29).
What are the key properties of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2,3-dimethylquinoxaline-6-carboxamide?
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2,3-dimethylquinoxaline-6-carboxamide has a molecular weight of 444.48 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2,3-dimethylquinoxaline-6-carboxamide is sourced from PubChem (CID 108756301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).