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

C16H19N3O4S — CID 6494320

IUPACethyl 4-[[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCc1nnc(SCC(=O)Nc2ccc(C(=O)OCC)cc2)o1
InChIInChI=1S/C16H19N3O4S/c1-3-5-14-18-19-16(23-14)24-10-13(20)17-12-8-6-11(7-9-12)15(21)22-4-2/h6-9H,3-5,10H2,1-2H3,(H,17,20)
InChIKeyMKZWAKZWQDNCOB-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.93
Rot. Bonds8

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

ethyl 4-[[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 6494320) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is ethyl 4-[[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID6494320
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Nameethyl 4-[[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCc1nnc(SCC(=O)Nc2ccc(C(=O)OCC)cc2)o1
InChIInChI=1S/C16H19N3O4S/c1-3-5-14-18-19-16(23-14)24-10-13(20)17-12-8-6-11(7-9-12)15(21)22-4-2/h6-9H,3-5,10H2,1-2H3,(H,17,20)
InChIKeyMKZWAKZWQDNCOB-UHFFFAOYSA-N
XLogP2.93
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate (CID 6494320) is ethyl 4-[[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate is CCCc1nnc(SCC(=O)Nc2ccc(C(=O)OCC)cc2)o1.
What is the InChIKey of ethyl 4-[[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is MKZWAKZWQDNCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-3-5-14-18-19-16(23-14)24-10-13(20)17-12-8-6-11(7-9-12)15(21)22-4-2/h6-9H,3-5,10H2,1-2H3,(H,17,20).
What are the key properties of ethyl 4-[[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 349.41 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 6494320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).