4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]thiomorpholin-3-one

C17H17FN4O3S — CID 70102784

IUPAC4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]thiomorpholin-3-one
SMILESO=C1CSCCN1c1ccc(C2=NOC(CNc3ccon3)C2)cc1F
InChIInChI=1S/C17H17FN4O3S/c18-13-7-11(1-2-15(13)22-4-6-26-10-17(22)23)14-8-12(25-20-14)9-19-16-3-5-24-21-16/h1-3,5,7,12H,4,6,8-10H2,(H,19,21)
InChIKeyLWAUUHCTUVXENB-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.50
Rot. Bonds5

About 4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]thiomorpholin-3-one

4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]thiomorpholin-3-one (PubChem CID 70102784) has the molecular formula C17H17FN4O3S and a molecular weight of 376.41 g/mol. Its IUPAC name is 4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]thiomorpholin-3-one.

Molecular Properties

Compound Name4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]thiomorpholin-3-one
PubChem CID70102784
Molecular FormulaC17H17FN4O3S
Molecular Weight376.41 g/mol
Exact Mass376.10
IUPAC Name4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]thiomorpholin-3-one
SMILESO=C1CSCCN1c1ccc(C2=NOC(CNc3ccon3)C2)cc1F
InChIInChI=1S/C17H17FN4O3S/c18-13-7-11(1-2-15(13)22-4-6-26-10-17(22)23)14-8-12(25-20-14)9-19-16-3-5-24-21-16/h1-3,5,7,12H,4,6,8-10H2,(H,19,21)
InChIKeyLWAUUHCTUVXENB-UHFFFAOYSA-N
XLogP2.50
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]thiomorpholin-3-one?
The IUPAC name of 4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]thiomorpholin-3-one (CID 70102784) is 4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]thiomorpholin-3-one.
What is the SMILES notation for 4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]thiomorpholin-3-one?
The canonical SMILES for 4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]thiomorpholin-3-one is O=C1CSCCN1c1ccc(C2=NOC(CNc3ccon3)C2)cc1F.
What is the InChIKey of 4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]thiomorpholin-3-one?
The InChIKey is LWAUUHCTUVXENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O3S/c18-13-7-11(1-2-15(13)22-4-6-26-10-17(22)23)14-8-12(25-20-14)9-19-16-3-5-24-21-16/h1-3,5,7,12H,4,6,8-10H2,(H,19,21).
What are the key properties of 4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]thiomorpholin-3-one?
4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]thiomorpholin-3-one has a molecular weight of 376.41 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]thiomorpholin-3-one is sourced from PubChem (CID 70102784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).