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

C17H14N4O4S — CID 3957492

IUPACmethyl 4-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)o2)cc1
InChIInChI=1S/C17H14N4O4S/c1-24-16(23)11-4-6-13(7-5-11)19-14(22)10-26-17-21-20-15(25-17)12-3-2-8-18-9-12/h2-9H,10H2,1H3,(H,19,22)
InChIKeyWCIRSYMQDMNISG-UHFFFAOYSA-N
MW370.39 g/mol
LogP2.65
Rot. Bonds6

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

methyl 4-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 3957492) has the molecular formula C17H14N4O4S and a molecular weight of 370.39 g/mol. Its IUPAC name is methyl 4-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID3957492
Molecular FormulaC17H14N4O4S
Molecular Weight370.39 g/mol
Exact Mass370.07
IUPAC Namemethyl 4-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)o2)cc1
InChIInChI=1S/C17H14N4O4S/c1-24-16(23)11-4-6-13(7-5-11)19-14(22)10-26-17-21-20-15(25-17)12-3-2-8-18-9-12/h2-9H,10H2,1H3,(H,19,22)
InChIKeyWCIRSYMQDMNISG-UHFFFAOYSA-N
XLogP2.65
TPSA107.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate (CID 3957492) is methyl 4-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)o2)cc1.
What is the InChIKey of methyl 4-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is WCIRSYMQDMNISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S/c1-24-16(23)11-4-6-13(7-5-11)19-14(22)10-26-17-21-20-15(25-17)12-3-2-8-18-9-12/h2-9H,10H2,1H3,(H,19,22).
What are the key properties of methyl 4-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 370.39 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3957492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).