methyl 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate

C16H13N3O3S — CID 888648

IUPACmethyl 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIInChI=1S/C16H13N3O3S/c1-21-15(20)13-4-2-11(3-5-13)10-23-16-19-18-14(22-16)12-6-8-17-9-7-12/h2-9H,10H2,1H3
InChIKeyNWPPHMCDJATXDQ-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.21
Rot. Bonds5

About methyl 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate

methyl 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate (PubChem CID 888648) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is methyl 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
PubChem CID888648
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Namemethyl 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIInChI=1S/C16H13N3O3S/c1-21-15(20)13-4-2-11(3-5-13)10-23-16-19-18-14(22-16)12-6-8-17-9-7-12/h2-9H,10H2,1H3
InChIKeyNWPPHMCDJATXDQ-UHFFFAOYSA-N
XLogP3.21
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate (CID 888648) is methyl 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nnc(-c3ccncc3)o2)cc1.
What is the InChIKey of methyl 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate?
The InChIKey is NWPPHMCDJATXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-21-15(20)13-4-2-11(3-5-13)10-23-16-19-18-14(22-16)12-6-8-17-9-7-12/h2-9H,10H2,1H3.
What are the key properties of methyl 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate?
methyl 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate has a molecular weight of 327.37 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 888648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).