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

C19H21FN4O3S — CID 67358607

IUPAC[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(5-methylsulfanylpyrazin-2-yl)-1,2-benzoxazol-5-yl]methanol
SMILESCSc1cnc(-c2noc3c(F)c(N4C[C@@H](C)O[C@@H](C)C4)c(CO)cc23)cn1
InChIInChI=1S/C19H21FN4O3S/c1-10-7-24(8-11(2)26-10)18-12(9-25)4-13-17(23-27-19(13)16(18)20)14-5-22-15(28-3)6-21-14/h4-6,10-11,25H,7-9H2,1-3H3/t10-,11+
InChIKeyLIVVQWWEDZGVMK-PHIMTYICSA-N
MW404.47 g/mol
LogP3.25
Rot. Bonds4

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

[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(5-methylsulfanylpyrazin-2-yl)-1,2-benzoxazol-5-yl]methanol (PubChem CID 67358607) has the molecular formula C19H21FN4O3S and a molecular weight of 404.47 g/mol. Its IUPAC name is [6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(5-methylsulfanylpyrazin-2-yl)-1,2-benzoxazol-5-yl]methanol.

Molecular Properties

Compound Name[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(5-methylsulfanylpyrazin-2-yl)-1,2-benzoxazol-5-yl]methanol
PubChem CID67358607
Molecular FormulaC19H21FN4O3S
Molecular Weight404.47 g/mol
Exact Mass404.13
IUPAC Name[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(5-methylsulfanylpyrazin-2-yl)-1,2-benzoxazol-5-yl]methanol
SMILESCSc1cnc(-c2noc3c(F)c(N4C[C@@H](C)O[C@@H](C)C4)c(CO)cc23)cn1
InChIInChI=1S/C19H21FN4O3S/c1-10-7-24(8-11(2)26-10)18-12(9-25)4-13-17(23-27-19(13)16(18)20)14-5-22-15(28-3)6-21-14/h4-6,10-11,25H,7-9H2,1-3H3/t10-,11+
InChIKeyLIVVQWWEDZGVMK-PHIMTYICSA-N
XLogP3.25
TPSA84.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(5-methylsulfanylpyrazin-2-yl)-1,2-benzoxazol-5-yl]methanol?
The IUPAC name of [6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(5-methylsulfanylpyrazin-2-yl)-1,2-benzoxazol-5-yl]methanol (CID 67358607) is [6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(5-methylsulfanylpyrazin-2-yl)-1,2-benzoxazol-5-yl]methanol.
What is the SMILES notation for [6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(5-methylsulfanylpyrazin-2-yl)-1,2-benzoxazol-5-yl]methanol?
The canonical SMILES for [6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(5-methylsulfanylpyrazin-2-yl)-1,2-benzoxazol-5-yl]methanol is CSc1cnc(-c2noc3c(F)c(N4C[C@@H](C)O[C@@H](C)C4)c(CO)cc23)cn1.
What is the InChIKey of [6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(5-methylsulfanylpyrazin-2-yl)-1,2-benzoxazol-5-yl]methanol?
The InChIKey is LIVVQWWEDZGVMK-PHIMTYICSA-N. The full InChI is InChI=1S/C19H21FN4O3S/c1-10-7-24(8-11(2)26-10)18-12(9-25)4-13-17(23-27-19(13)16(18)20)14-5-22-15(28-3)6-21-14/h4-6,10-11,25H,7-9H2,1-3H3/t10-,11+.
What are the key properties of [6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(5-methylsulfanylpyrazin-2-yl)-1,2-benzoxazol-5-yl]methanol?
[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(5-methylsulfanylpyrazin-2-yl)-1,2-benzoxazol-5-yl]methanol has a molecular weight of 404.47 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(5-methylsulfanylpyrazin-2-yl)-1,2-benzoxazol-5-yl]methanol is sourced from PubChem (CID 67358607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).