3-methyl-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C12H15N5O2S2 — CID 7202409

IUPAC3-methyl-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1nnc2sc(SCC(=O)N3CCCCC3)nn2c1=O
InChIInChI=1S/C12H15N5O2S2/c1-8-10(19)17-11(14-13-8)21-12(15-17)20-7-9(18)16-5-3-2-4-6-16/h2-7H2,1H3
InChIKeyJRJJUYDFXMIYHH-UHFFFAOYSA-N
MW325.42 g/mol
LogP0.96
Rot. Bonds3

About 3-methyl-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

3-methyl-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 7202409) has the molecular formula C12H15N5O2S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 3-methyl-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-methyl-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID7202409
Molecular FormulaC12H15N5O2S2
Molecular Weight325.42 g/mol
Exact Mass325.07
IUPAC Name3-methyl-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1nnc2sc(SCC(=O)N3CCCCC3)nn2c1=O
InChIInChI=1S/C12H15N5O2S2/c1-8-10(19)17-11(14-13-8)21-12(15-17)20-7-9(18)16-5-3-2-4-6-16/h2-7H2,1H3
InChIKeyJRJJUYDFXMIYHH-UHFFFAOYSA-N
XLogP0.96
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7519895
3-tert-butyl-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 4789301
2-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30399832
7-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 51511183
azepan-1-yl-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methanone
CID 110384860
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
CID 43981270
N-(2,5-dimethoxyphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
CID 24891906
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2588039
1-(azocan-1-yl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 43047079
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 24703937
N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 1084779
1-(azocan-1-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9483610

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-methyl-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 7202409) is 3-methyl-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-methyl-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-methyl-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is Cc1nnc2sc(SCC(=O)N3CCCCC3)nn2c1=O.
What is the InChIKey of 3-methyl-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is JRJJUYDFXMIYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S2/c1-8-10(19)17-11(14-13-8)21-12(15-17)20-7-9(18)16-5-3-2-4-6-16/h2-7H2,1H3.
What are the key properties of 3-methyl-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-methyl-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 325.42 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 7202409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).