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

C18H15N7O2S2 — CID 71654576

IUPAC2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide
SMILESO=C(CSc1nnc(-c2cccnc2SCc2ccccc2)o1)Nn1cnnc1
InChIInChI=1S/C18H15N7O2S2/c26-15(24-25-11-20-21-12-25)10-29-18-23-22-16(27-18)14-7-4-8-19-17(14)28-9-13-5-2-1-3-6-13/h1-8,11-12H,9-10H2,(H,24,26)
InChIKeyMSIWDTKAAVYIMG-UHFFFAOYSA-N
MW425.50 g/mol
LogP2.88
Rot. Bonds8

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

2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide (PubChem CID 71654576) has the molecular formula C18H15N7O2S2 and a molecular weight of 425.50 g/mol. Its IUPAC name is 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide
PubChem CID71654576
Molecular FormulaC18H15N7O2S2
Molecular Weight425.50 g/mol
Exact Mass425.07
IUPAC Name2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide
SMILESO=C(CSc1nnc(-c2cccnc2SCc2ccccc2)o1)Nn1cnnc1
InChIInChI=1S/C18H15N7O2S2/c26-15(24-25-11-20-21-12-25)10-29-18-23-22-16(27-18)14-7-4-8-19-17(14)28-9-13-5-2-1-3-6-13/h1-8,11-12H,9-10H2,(H,24,26)
InChIKeyMSIWDTKAAVYIMG-UHFFFAOYSA-N
XLogP2.88
TPSA111.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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-(1,2,4-triazol-4-yl)acetamide?
The IUPAC name of 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide (CID 71654576) is 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide is O=C(CSc1nnc(-c2cccnc2SCc2ccccc2)o1)Nn1cnnc1.
What is the InChIKey of 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide?
The InChIKey is MSIWDTKAAVYIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O2S2/c26-15(24-25-11-20-21-12-25)10-29-18-23-22-16(27-18)14-7-4-8-19-17(14)28-9-13-5-2-1-3-6-13/h1-8,11-12H,9-10H2,(H,24,26).
What are the key properties of 2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide?
2-[[5-(2-benzylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide has a molecular weight of 425.50 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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-(1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 71654576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).