(2R)-2-[(S)-(8-amino-1,1-dihydroxy-4H-[1,2]oxazolo[5,4-g][1,2,4]benzothiadiazin-3-yl)-hydroxymethyl]-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-3-one

C19H17F3N6O6S — CID 136634482

IUPAC(2R)-2-[(S)-(8-amino-1,1-dihydroxy-4H-[1,2]oxazolo[5,4-g][1,2,4]benzothiadiazin-3-yl)-hydroxymethyl]-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-3-one
SMILESNc1noc2cc3c(cc12)S(O)(O)N=C([C@H](O)[C@H]1OCCN(c2cccc(C(F)(F)F)n2)C1=O)N3
InChIInChI=1S/C19H17F3N6O6S/c20-19(21,22)12-2-1-3-13(25-12)28-4-5-33-15(18(28)30)14(29)17-24-9-7-10-8(16(23)26-34-10)6-11(9)35(31,32)27-17/h1-3,6-7,14-15,29,31-32H,4-5H2,(H2,23,26)(H,24,27)/t14-,15-/m1/s1
InChIKeyGJMLCOISPSENOI-HUUCEWRRSA-N
MW514.44 g/mol
LogP2.47
Rot. Bonds3

About (2R)-2-[(S)-(8-amino-1,1-dihydroxy-4H-[1,2]oxazolo[5,4-g][1,2,4]benzothiadiazin-3-yl)-hydroxymethyl]-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-3-one

(2R)-2-[(S)-(8-amino-1,1-dihydroxy-4H-[1,2]oxazolo[5,4-g][1,2,4]benzothiadiazin-3-yl)-hydroxymethyl]-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-3-one (PubChem CID 136634482) has the molecular formula C19H17F3N6O6S and a molecular weight of 514.44 g/mol. Its IUPAC name is (2R)-2-[(S)-(8-amino-1,1-dihydroxy-4H-[1,2]oxazolo[5,4-g][1,2,4]benzothiadiazin-3-yl)-hydroxymethyl]-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-3-one.

Molecular Properties

Compound Name(2R)-2-[(S)-(8-amino-1,1-dihydroxy-4H-[1,2]oxazolo[5,4-g][1,2,4]benzothiadiazin-3-yl)-hydroxymethyl]-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-3-one
PubChem CID136634482
Molecular FormulaC19H17F3N6O6S
Molecular Weight514.44 g/mol
Exact Mass514.09
IUPAC Name(2R)-2-[(S)-(8-amino-1,1-dihydroxy-4H-[1,2]oxazolo[5,4-g][1,2,4]benzothiadiazin-3-yl)-hydroxymethyl]-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-3-one
SMILESNc1noc2cc3c(cc12)S(O)(O)N=C([C@H](O)[C@H]1OCCN(c2cccc(C(F)(F)F)n2)C1=O)N3
InChIInChI=1S/C19H17F3N6O6S/c20-19(21,22)12-2-1-3-13(25-12)28-4-5-33-15(18(28)30)14(29)17-24-9-7-10-8(16(23)26-34-10)6-11(9)35(31,32)27-17/h1-3,6-7,14-15,29,31-32H,4-5H2,(H2,23,26)(H,24,27)/t14-,15-/m1/s1
InChIKeyGJMLCOISPSENOI-HUUCEWRRSA-N
XLogP2.47
TPSA179.56 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.44
LogP ≤ 52.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2R)-2-[(S)-(8-amino-1,1-dihydroxy-4H-[1,2]oxazolo[5,4-g][1,2,4]benzothiadiazin-3-yl)-hydroxymethyl]-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(S)-(8-amino-1,1-dihydroxy-4H-[1,2]oxazolo[5,4-g][1,2,4]benzothiadiazin-3-yl)-hydroxymethyl]-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-3-one?
The IUPAC name of (2R)-2-[(S)-(8-amino-1,1-dihydroxy-4H-[1,2]oxazolo[5,4-g][1,2,4]benzothiadiazin-3-yl)-hydroxymethyl]-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-3-one (CID 136634482) is (2R)-2-[(S)-(8-amino-1,1-dihydroxy-4H-[1,2]oxazolo[5,4-g][1,2,4]benzothiadiazin-3-yl)-hydroxymethyl]-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-3-one.
What is the SMILES notation for (2R)-2-[(S)-(8-amino-1,1-dihydroxy-4H-[1,2]oxazolo[5,4-g][1,2,4]benzothiadiazin-3-yl)-hydroxymethyl]-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-3-one?
The canonical SMILES for (2R)-2-[(S)-(8-amino-1,1-dihydroxy-4H-[1,2]oxazolo[5,4-g][1,2,4]benzothiadiazin-3-yl)-hydroxymethyl]-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-3-one is Nc1noc2cc3c(cc12)S(O)(O)N=C([C@H](O)[C@H]1OCCN(c2cccc(C(F)(F)F)n2)C1=O)N3.
What is the InChIKey of (2R)-2-[(S)-(8-amino-1,1-dihydroxy-4H-[1,2]oxazolo[5,4-g][1,2,4]benzothiadiazin-3-yl)-hydroxymethyl]-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-3-one?
The InChIKey is GJMLCOISPSENOI-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H17F3N6O6S/c20-19(21,22)12-2-1-3-13(25-12)28-4-5-33-15(18(28)30)14(29)17-24-9-7-10-8(16(23)26-34-10)6-11(9)35(31,32)27-17/h1-3,6-7,14-15,29,31-32H,4-5H2,(H2,23,26)(H,24,27)/t14-,15-/m1/s1.
What are the key properties of (2R)-2-[(S)-(8-amino-1,1-dihydroxy-4H-[1,2]oxazolo[5,4-g][1,2,4]benzothiadiazin-3-yl)-hydroxymethyl]-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-3-one?
(2R)-2-[(S)-(8-amino-1,1-dihydroxy-4H-[1,2]oxazolo[5,4-g][1,2,4]benzothiadiazin-3-yl)-hydroxymethyl]-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-3-one has a molecular weight of 514.44 g/mol, XLogP of 2.47, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(S)-(8-amino-1,1-dihydroxy-4H-[1,2]oxazolo[5,4-g][1,2,4]benzothiadiazin-3-yl)-hydroxymethyl]-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-3-one is sourced from PubChem (CID 136634482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).