2-[[5-(7H-purin-6-ylamino)-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione

C16H10N8O2S — CID 108773848

IUPAC2-[[5-(7H-purin-6-ylamino)-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1nnc(Nc2ncnc3nc[nH]c23)s1
InChIInChI=1S/C16H10N8O2S/c25-14-8-3-1-2-4-9(8)15(26)24(14)5-10-22-23-16(27-10)21-13-11-12(18-6-17-11)19-7-20-13/h1-4,6-7H,5H2,(H2,17,18,19,20,21,23)
InChIKeyCMVUQBKUCWQERZ-UHFFFAOYSA-N
MW378.38 g/mol
LogP1.74
Rot. Bonds4

About 2-[[5-(7H-purin-6-ylamino)-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione

2-[[5-(7H-purin-6-ylamino)-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione (PubChem CID 108773848) has the molecular formula C16H10N8O2S and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-[[5-(7H-purin-6-ylamino)-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[5-(7H-purin-6-ylamino)-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione
PubChem CID108773848
Molecular FormulaC16H10N8O2S
Molecular Weight378.38 g/mol
Exact Mass378.06
IUPAC Name2-[[5-(7H-purin-6-ylamino)-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1nnc(Nc2ncnc3nc[nH]c23)s1
InChIInChI=1S/C16H10N8O2S/c25-14-8-3-1-2-4-9(8)15(26)24(14)5-10-22-23-16(27-10)21-13-11-12(18-6-17-11)19-7-20-13/h1-4,6-7H,5H2,(H2,17,18,19,20,21,23)
InChIKeyCMVUQBKUCWQERZ-UHFFFAOYSA-N
XLogP1.74
TPSA129.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methyl]isoindole-1,3-dione
CID 80613793
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 108756226
2-[[5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione
CID 108773847
N'-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-N-(4-fluorophenyl)butanediamide
CID 108756241
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-methoxybenzenesulfonamide
CID 108781480
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]-2-naphthalen-1-ylacetamide
CID 108732890
2-(1,3-dioxoisoindol-2-yl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 108756238
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]-1,3-benzoxazole-5-carboxamide
CID 108811668
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 108732808

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(7H-purin-6-ylamino)-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[5-(7H-purin-6-ylamino)-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione (CID 108773848) is 2-[[5-(7H-purin-6-ylamino)-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[5-(7H-purin-6-ylamino)-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[5-(7H-purin-6-ylamino)-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1nnc(Nc2ncnc3nc[nH]c23)s1.
What is the InChIKey of 2-[[5-(7H-purin-6-ylamino)-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is CMVUQBKUCWQERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N8O2S/c25-14-8-3-1-2-4-9(8)15(26)24(14)5-10-22-23-16(27-10)21-13-11-12(18-6-17-11)19-7-20-13/h1-4,6-7H,5H2,(H2,17,18,19,20,21,23).
What are the key properties of 2-[[5-(7H-purin-6-ylamino)-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione?
2-[[5-(7H-purin-6-ylamino)-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 378.38 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(7H-purin-6-ylamino)-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 108773848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).