2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

C15H17N7O2S3 — CID 648912

IUPAC2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCc1nnc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)o2)s1
InChIInChI=1S/C15H17N7O2S3/c1-4-12-20-21-14(27-12)18-10(23)6-26-15-22-19-11(24-15)7-25-13-16-8(2)5-9(3)17-13/h5H,4,6-7H2,1-3H3,(H,18,21,23)
InChIKeyLWMDZFSUPBOYMA-UHFFFAOYSA-N
MW423.55 g/mol
LogP2.91
Rot. Bonds8

About 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 648912) has the molecular formula C15H17N7O2S3 and a molecular weight of 423.55 g/mol. Its IUPAC name is 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID648912
Molecular FormulaC15H17N7O2S3
Molecular Weight423.55 g/mol
Exact Mass423.06
IUPAC Name2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCc1nnc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)o2)s1
InChIInChI=1S/C15H17N7O2S3/c1-4-12-20-21-14(27-12)18-10(23)6-26-15-22-19-11(24-15)7-25-13-16-8(2)5-9(3)17-13/h5H,4,6-7H2,1-3H3,(H,18,21,23)
InChIKeyLWMDZFSUPBOYMA-UHFFFAOYSA-N
XLogP2.91
TPSA119.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

2-(5,7-Dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 24792315
5,7-Dimethyl-2-({[5-(octylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl}sulfanyl)[1,2,4]triazolo[1,5-a]pyrimidine
CID 1818166
2-({[5-(Butylthio)-1,3,4-oxadiazol-2-yl]methyl}thio)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine
CID 1818169
2-({[5-(Sec-butylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl}sulfanyl)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine
CID 5063856
2-[[5-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3167546
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 2059454
Ethyl [5-({2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]butanoyl}amino)-1,3,4-thiadiazol-2-yl]acetate
CID 5134529
2-Butan-2-ylsulfanyl-5-[1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-1,3,4-oxadiazole
CID 24850900
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 8002410
Ethyl 2-[(5-{[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]methyl}-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate
CID 15945695
2-[({5-[(3-Chloropropyl)sulfanyl]-1,3,4-oxadiazol-2-yl}methyl)sulfanyl]-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine
CID 1818165
2-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 655081

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (CID 648912) is 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is CCc1nnc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)o2)s1.
What is the InChIKey of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is LWMDZFSUPBOYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O2S3/c1-4-12-20-21-14(27-12)18-10(23)6-26-15-22-19-11(24-15)7-25-13-16-8(2)5-9(3)17-13/h5H,4,6-7H2,1-3H3,(H,18,21,23).
What are the key properties of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 423.55 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 648912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).