2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4,6-dimethoxypyrimidin-2-yl)acetamide

C22H20N6O4S2 — CID 71654574

IUPAC2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4,6-dimethoxypyrimidin-2-yl)acetamide
SMILESCOc1cc(OC)nc(NC(=O)CSc2nnc(-c3cccnc3SCc3ccccc3)o2)n1
InChIInChI=1S/C22H20N6O4S2/c1-30-17-11-18(31-2)26-21(25-17)24-16(29)13-34-22-28-27-19(32-22)15-9-6-10-23-20(15)33-12-14-7-4-3-5-8-14/h3-11H,12-13H2,1-2H3,(H,24,25,26,29)
InChIKeyQMVMRHJCWUPAMI-UHFFFAOYSA-N
MW496.57 g/mol
LogP3.96
Rot. Bonds10

About 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4,6-dimethoxypyrimidin-2-yl)acetamide

2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4,6-dimethoxypyrimidin-2-yl)acetamide (PubChem CID 71654574) has the molecular formula C22H20N6O4S2 and a molecular weight of 496.57 g/mol. Its IUPAC name is 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4,6-dimethoxypyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4,6-dimethoxypyrimidin-2-yl)acetamide
PubChem CID71654574
Molecular FormulaC22H20N6O4S2
Molecular Weight496.57 g/mol
Exact Mass496.10
IUPAC Name2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4,6-dimethoxypyrimidin-2-yl)acetamide
SMILESCOc1cc(OC)nc(NC(=O)CSc2nnc(-c3cccnc3SCc3ccccc3)o2)n1
InChIInChI=1S/C22H20N6O4S2/c1-30-17-11-18(31-2)26-21(25-17)24-16(29)13-34-22-28-27-19(32-22)15-9-6-10-23-20(15)33-12-14-7-4-3-5-8-14/h3-11H,12-13H2,1-2H3,(H,24,25,26,29)
InChIKeyQMVMRHJCWUPAMI-UHFFFAOYSA-N
XLogP3.96
TPSA125.15 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4,6-dimethoxypyrimidin-2-yl)acetamide?
The IUPAC name of 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4,6-dimethoxypyrimidin-2-yl)acetamide (CID 71654574) is 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4,6-dimethoxypyrimidin-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4,6-dimethoxypyrimidin-2-yl)acetamide?
The canonical SMILES for 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4,6-dimethoxypyrimidin-2-yl)acetamide is COc1cc(OC)nc(NC(=O)CSc2nnc(-c3cccnc3SCc3ccccc3)o2)n1.
What is the InChIKey of 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4,6-dimethoxypyrimidin-2-yl)acetamide?
The InChIKey is QMVMRHJCWUPAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4S2/c1-30-17-11-18(31-2)26-21(25-17)24-16(29)13-34-22-28-27-19(32-22)15-9-6-10-23-20(15)33-12-14-7-4-3-5-8-14/h3-11H,12-13H2,1-2H3,(H,24,25,26,29).
What are the key properties of 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4,6-dimethoxypyrimidin-2-yl)acetamide?
2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4,6-dimethoxypyrimidin-2-yl)acetamide has a molecular weight of 496.57 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4,6-dimethoxypyrimidin-2-yl)acetamide is sourced from PubChem (CID 71654574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).