3-(5-amino-1,3,4-thiadiazol-2-yl)-1-butan-2-yl-4,6-dimethylpyridin-2-one

C13H18N4OS — CID 82525908

IUPAC3-(5-amino-1,3,4-thiadiazol-2-yl)-1-butan-2-yl-4,6-dimethylpyridin-2-one
SMILESCCC(C)n1c(C)cc(C)c(-c2nnc(N)s2)c1=O
InChIInChI=1S/C13H18N4OS/c1-5-8(3)17-9(4)6-7(2)10(12(17)18)11-15-16-13(14)19-11/h6,8H,5H2,1-4H3,(H2,14,16)
InChIKeyCCQNKIFXJCFVLE-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.54
Rot. Bonds3

About 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-butan-2-yl-4,6-dimethylpyridin-2-one

3-(5-amino-1,3,4-thiadiazol-2-yl)-1-butan-2-yl-4,6-dimethylpyridin-2-one (PubChem CID 82525908) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-butan-2-yl-4,6-dimethylpyridin-2-one.

Molecular Properties

Compound Name3-(5-amino-1,3,4-thiadiazol-2-yl)-1-butan-2-yl-4,6-dimethylpyridin-2-one
PubChem CID82525908
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name3-(5-amino-1,3,4-thiadiazol-2-yl)-1-butan-2-yl-4,6-dimethylpyridin-2-one
SMILESCCC(C)n1c(C)cc(C)c(-c2nnc(N)s2)c1=O
InChIInChI=1S/C13H18N4OS/c1-5-8(3)17-9(4)6-7(2)10(12(17)18)11-15-16-13(14)19-11/h6,8H,5H2,1-4H3,(H2,14,16)
InChIKeyCCQNKIFXJCFVLE-UHFFFAOYSA-N
XLogP2.54
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-butan-2-yl-4,6-dimethylpyridin-2-one?
The IUPAC name of 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-butan-2-yl-4,6-dimethylpyridin-2-one (CID 82525908) is 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-butan-2-yl-4,6-dimethylpyridin-2-one.
What is the SMILES notation for 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-butan-2-yl-4,6-dimethylpyridin-2-one?
The canonical SMILES for 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-butan-2-yl-4,6-dimethylpyridin-2-one is CCC(C)n1c(C)cc(C)c(-c2nnc(N)s2)c1=O.
What is the InChIKey of 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-butan-2-yl-4,6-dimethylpyridin-2-one?
The InChIKey is CCQNKIFXJCFVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-5-8(3)17-9(4)6-7(2)10(12(17)18)11-15-16-13(14)19-11/h6,8H,5H2,1-4H3,(H2,14,16).
What are the key properties of 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-butan-2-yl-4,6-dimethylpyridin-2-one?
3-(5-amino-1,3,4-thiadiazol-2-yl)-1-butan-2-yl-4,6-dimethylpyridin-2-one has a molecular weight of 278.38 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-butan-2-yl-4,6-dimethylpyridin-2-one is sourced from PubChem (CID 82525908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).