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

C20H14Cl2N6O2S2 — CID 71654575

IUPAC2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4,6-dichloropyrimidin-2-yl)acetamide
SMILESO=C(CSc1nnc(-c2cccnc2SCc2ccccc2)o1)Nc1nc(Cl)cc(Cl)n1
InChIInChI=1S/C20H14Cl2N6O2S2/c21-14-9-15(22)25-19(24-14)26-16(29)11-32-20-28-27-17(30-20)13-7-4-8-23-18(13)31-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,24,25,26,29)
InChIKeySQCIIWYGTFHTIC-UHFFFAOYSA-N
MW505.41 g/mol
LogP5.25
Rot. Bonds8

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

2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4,6-dichloropyrimidin-2-yl)acetamide (PubChem CID 71654575) has the molecular formula C20H14Cl2N6O2S2 and a molecular weight of 505.41 g/mol. Its IUPAC name is 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4,6-dichloropyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4,6-dichloropyrimidin-2-yl)acetamide
PubChem CID71654575
Molecular FormulaC20H14Cl2N6O2S2
Molecular Weight505.41 g/mol
Exact Mass504.00
IUPAC Name2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4,6-dichloropyrimidin-2-yl)acetamide
SMILESO=C(CSc1nnc(-c2cccnc2SCc2ccccc2)o1)Nc1nc(Cl)cc(Cl)n1
InChIInChI=1S/C20H14Cl2N6O2S2/c21-14-9-15(22)25-19(24-14)26-16(29)11-32-20-28-27-17(30-20)13-7-4-8-23-18(13)31-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,24,25,26,29)
InChIKeySQCIIWYGTFHTIC-UHFFFAOYSA-N
XLogP5.25
TPSA106.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.41
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-dichloropyrimidin-2-yl)acetamide?
The IUPAC name of 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4,6-dichloropyrimidin-2-yl)acetamide (CID 71654575) is 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4,6-dichloropyrimidin-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-dichloropyrimidin-2-yl)acetamide?
The canonical SMILES for 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4,6-dichloropyrimidin-2-yl)acetamide is O=C(CSc1nnc(-c2cccnc2SCc2ccccc2)o1)Nc1nc(Cl)cc(Cl)n1.
What is the InChIKey of 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4,6-dichloropyrimidin-2-yl)acetamide?
The InChIKey is SQCIIWYGTFHTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N6O2S2/c21-14-9-15(22)25-19(24-14)26-16(29)11-32-20-28-27-17(30-20)13-7-4-8-23-18(13)31-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(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-dichloropyrimidin-2-yl)acetamide?
2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4,6-dichloropyrimidin-2-yl)acetamide has a molecular weight of 505.41 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-dichloropyrimidin-2-yl)acetamide is sourced from PubChem (CID 71654575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).