ethyl 2-(N-[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate

C21H21FN4O4S — CID 648243

IUPACethyl 2-(N-[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate
SMILESCCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(F)cc2)o1)c1ccccc1
InChIInChI=1S/C21H21FN4O4S/c1-2-29-20(28)13-26(17-6-4-3-5-7-17)19(27)14-31-21-25-24-18(30-21)12-23-16-10-8-15(22)9-11-16/h3-11,23H,2,12-14H2,1H3
InChIKeyRKUQOEXKHUWNDS-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.51
Rot. Bonds10

About ethyl 2-(N-[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate

ethyl 2-(N-[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate (PubChem CID 648243) has the molecular formula C21H21FN4O4S and a molecular weight of 444.49 g/mol. Its IUPAC name is ethyl 2-(N-[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate
PubChem CID648243
Molecular FormulaC21H21FN4O4S
Molecular Weight444.49 g/mol
Exact Mass444.13
IUPAC Nameethyl 2-(N-[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate
SMILESCCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(F)cc2)o1)c1ccccc1
InChIInChI=1S/C21H21FN4O4S/c1-2-29-20(28)13-26(17-6-4-3-5-7-17)19(27)14-31-21-25-24-18(30-21)12-23-16-10-8-15(22)9-11-16/h3-11,23H,2,12-14H2,1H3
InChIKeyRKUQOEXKHUWNDS-UHFFFAOYSA-N
XLogP3.51
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate?
The IUPAC name of ethyl 2-(N-[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate (CID 648243) is ethyl 2-(N-[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate.
What is the SMILES notation for ethyl 2-(N-[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate?
The canonical SMILES for ethyl 2-(N-[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate is CCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(F)cc2)o1)c1ccccc1.
What is the InChIKey of ethyl 2-(N-[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate?
The InChIKey is RKUQOEXKHUWNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4S/c1-2-29-20(28)13-26(17-6-4-3-5-7-17)19(27)14-31-21-25-24-18(30-21)12-23-16-10-8-15(22)9-11-16/h3-11,23H,2,12-14H2,1H3.
What are the key properties of ethyl 2-(N-[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate?
ethyl 2-(N-[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate has a molecular weight of 444.49 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate is sourced from PubChem (CID 648243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).