8,8-dimethyl-2-(5-methyl-1,3,4-thiadiazole-2-carbonyl)-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile

C15H16N4O2S — CID 162441990

IUPAC8,8-dimethyl-2-(5-methyl-1,3,4-thiadiazole-2-carbonyl)-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
SMILESCc1nnc(C(=O)N2CC3(C=C(C#N)C(=O)C(C)(C)C3)C2)s1
InChIInChI=1S/C15H16N4O2S/c1-9-17-18-12(22-9)13(21)19-7-15(8-19)4-10(5-16)11(20)14(2,3)6-15/h4H,6-8H2,1-3H3
InChIKeySCHMIATUPQLGMJ-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.74
Rot. Bonds1

About 8,8-dimethyl-2-(5-methyl-1,3,4-thiadiazole-2-carbonyl)-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile

8,8-dimethyl-2-(5-methyl-1,3,4-thiadiazole-2-carbonyl)-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile (PubChem CID 162441990) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 8,8-dimethyl-2-(5-methyl-1,3,4-thiadiazole-2-carbonyl)-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile.

Molecular Properties

Compound Name8,8-dimethyl-2-(5-methyl-1,3,4-thiadiazole-2-carbonyl)-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
PubChem CID162441990
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name8,8-dimethyl-2-(5-methyl-1,3,4-thiadiazole-2-carbonyl)-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
SMILESCc1nnc(C(=O)N2CC3(C=C(C#N)C(=O)C(C)(C)C3)C2)s1
InChIInChI=1S/C15H16N4O2S/c1-9-17-18-12(22-9)13(21)19-7-15(8-19)4-10(5-16)11(20)14(2,3)6-15/h4H,6-8H2,1-3H3
InChIKeySCHMIATUPQLGMJ-UHFFFAOYSA-N
XLogP1.74
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-2-(5-methyl-1,3,4-thiadiazole-2-carbonyl)-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
The IUPAC name of 8,8-dimethyl-2-(5-methyl-1,3,4-thiadiazole-2-carbonyl)-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile (CID 162441990) is 8,8-dimethyl-2-(5-methyl-1,3,4-thiadiazole-2-carbonyl)-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile.
What is the SMILES notation for 8,8-dimethyl-2-(5-methyl-1,3,4-thiadiazole-2-carbonyl)-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
The canonical SMILES for 8,8-dimethyl-2-(5-methyl-1,3,4-thiadiazole-2-carbonyl)-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile is Cc1nnc(C(=O)N2CC3(C=C(C#N)C(=O)C(C)(C)C3)C2)s1.
What is the InChIKey of 8,8-dimethyl-2-(5-methyl-1,3,4-thiadiazole-2-carbonyl)-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
The InChIKey is SCHMIATUPQLGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-9-17-18-12(22-9)13(21)19-7-15(8-19)4-10(5-16)11(20)14(2,3)6-15/h4H,6-8H2,1-3H3.
What are the key properties of 8,8-dimethyl-2-(5-methyl-1,3,4-thiadiazole-2-carbonyl)-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
8,8-dimethyl-2-(5-methyl-1,3,4-thiadiazole-2-carbonyl)-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile has a molecular weight of 316.39 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-2-(5-methyl-1,3,4-thiadiazole-2-carbonyl)-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile is sourced from PubChem (CID 162441990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).