[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazol-5-yl]methanol

C17H18FN3O3S — CID 67358166

IUPAC[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazol-5-yl]methanol
SMILESC[C@@H]1CN(c2c(CO)cc3c(-c4nccs4)noc3c2F)C[C@@H](C)O1
InChIInChI=1S/C17H18FN3O3S/c1-9-6-21(7-10(2)23-9)15-11(8-22)5-12-14(17-19-3-4-25-17)20-24-16(12)13(15)18/h3-5,9-10,22H,6-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyUCAFPCXYGUQNBS-NXEZZACHSA-N
MW363.41 g/mol
LogP3.20
Rot. Bonds3

About [6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazol-5-yl]methanol

[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazol-5-yl]methanol (PubChem CID 67358166) has the molecular formula C17H18FN3O3S and a molecular weight of 363.41 g/mol. Its IUPAC name is [6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazol-5-yl]methanol.

Molecular Properties

Compound Name[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazol-5-yl]methanol
PubChem CID67358166
Molecular FormulaC17H18FN3O3S
Molecular Weight363.41 g/mol
Exact Mass363.11
IUPAC Name[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazol-5-yl]methanol
SMILESC[C@@H]1CN(c2c(CO)cc3c(-c4nccs4)noc3c2F)C[C@@H](C)O1
InChIInChI=1S/C17H18FN3O3S/c1-9-6-21(7-10(2)23-9)15-11(8-22)5-12-14(17-19-3-4-25-17)20-24-16(12)13(15)18/h3-5,9-10,22H,6-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyUCAFPCXYGUQNBS-NXEZZACHSA-N
XLogP3.20
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazol-5-yl]methanol?
The IUPAC name of [6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazol-5-yl]methanol (CID 67358166) is [6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazol-5-yl]methanol.
What is the SMILES notation for [6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazol-5-yl]methanol?
The canonical SMILES for [6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazol-5-yl]methanol is C[C@@H]1CN(c2c(CO)cc3c(-c4nccs4)noc3c2F)C[C@@H](C)O1.
What is the InChIKey of [6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazol-5-yl]methanol?
The InChIKey is UCAFPCXYGUQNBS-NXEZZACHSA-N. The full InChI is InChI=1S/C17H18FN3O3S/c1-9-6-21(7-10(2)23-9)15-11(8-22)5-12-14(17-19-3-4-25-17)20-24-16(12)13(15)18/h3-5,9-10,22H,6-8H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of [6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazol-5-yl]methanol?
[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazol-5-yl]methanol has a molecular weight of 363.41 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazol-5-yl]methanol is sourced from PubChem (CID 67358166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).