2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone

C15H17FN4O3S — CID 1123989

IUPAC2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSc1nnc(CNc2ccc(F)cc2)o1)N1CCOCC1
InChIInChI=1S/C15H17FN4O3S/c16-11-1-3-12(4-2-11)17-9-13-18-19-15(23-13)24-10-14(21)20-5-7-22-8-6-20/h1-4,17H,5-10H2
InChIKeyJSCIWZXBKYHBLK-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.77
Rot. Bonds6

About 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone

2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 1123989) has the molecular formula C15H17FN4O3S and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID1123989
Molecular FormulaC15H17FN4O3S
Molecular Weight352.39 g/mol
Exact Mass352.10
IUPAC Name2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSc1nnc(CNc2ccc(F)cc2)o1)N1CCOCC1
InChIInChI=1S/C15H17FN4O3S/c16-11-1-3-12(4-2-11)17-9-13-18-19-15(23-13)24-10-14(21)20-5-7-22-8-6-20/h1-4,17H,5-10H2
InChIKeyJSCIWZXBKYHBLK-UHFFFAOYSA-N
XLogP1.77
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 1123989) is 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone is O=C(CSc1nnc(CNc2ccc(F)cc2)o1)N1CCOCC1.
What is the InChIKey of 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is JSCIWZXBKYHBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O3S/c16-11-1-3-12(4-2-11)17-9-13-18-19-15(23-13)24-10-14(21)20-5-7-22-8-6-20/h1-4,17H,5-10H2.
What are the key properties of 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 352.39 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 1123989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).