[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate

C17H15FN4O5S — CID 2529250

IUPAC[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
SMILESCc1cc(NC(=O)CSCC(=O)OCc2nnc(-c3ccc(F)cc3)o2)no1
InChIInChI=1S/C17H15FN4O5S/c1-10-6-13(22-27-10)19-14(23)8-28-9-16(24)25-7-15-20-21-17(26-15)11-2-4-12(18)5-3-11/h2-6H,7-9H2,1H3,(H,19,22,23)
InChIKeyKITAXCMYYIOQBC-UHFFFAOYSA-N
MW406.40 g/mol
LogP2.59
Rot. Bonds8

About [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate

[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate (PubChem CID 2529250) has the molecular formula C17H15FN4O5S and a molecular weight of 406.40 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
PubChem CID2529250
Molecular FormulaC17H15FN4O5S
Molecular Weight406.40 g/mol
Exact Mass406.07
IUPAC Name[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
SMILESCc1cc(NC(=O)CSCC(=O)OCc2nnc(-c3ccc(F)cc3)o2)no1
InChIInChI=1S/C17H15FN4O5S/c1-10-6-13(22-27-10)19-14(23)8-28-9-16(24)25-7-15-20-21-17(26-15)11-2-4-12(18)5-3-11/h2-6H,7-9H2,1H3,(H,19,22,23)
InChIKeyKITAXCMYYIOQBC-UHFFFAOYSA-N
XLogP2.59
TPSA120.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate (CID 2529250) is [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate is Cc1cc(NC(=O)CSCC(=O)OCc2nnc(-c3ccc(F)cc3)o2)no1.
What is the InChIKey of [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?
The InChIKey is KITAXCMYYIOQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O5S/c1-10-6-13(22-27-10)19-14(23)8-28-9-16(24)25-7-15-20-21-17(26-15)11-2-4-12(18)5-3-11/h2-6H,7-9H2,1H3,(H,19,22,23).
What are the key properties of [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?
[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 406.40 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 2529250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).