2-[(8R)-3'-amino-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone

C22H23N5O4S — CID 160693634

IUPAC2-[(8R)-3'-amino-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
SMILESC#CCOc1cnc(C(=O)Cc2ccc3c(c2)[C@]2(CCC3)CS(=O)(=O)N(C)C(N)=N2)cn1
InChIInChI=1S/C22H23N5O4S/c1-3-9-31-20-13-24-18(12-25-20)19(28)11-15-6-7-16-5-4-8-22(17(16)10-15)14-32(29,30)27(2)21(23)26-22/h1,6-7,10,12-13H,4-5,8-9,11,14H2,2H3,(H2,23,26)/t22-/m0/s1
InChIKeyVGDLHXQEJVGBKO-QFIPXVFZSA-N
MW453.52 g/mol
LogP1.04
Rot. Bonds5

About 2-[(8R)-3'-amino-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone

2-[(8R)-3'-amino-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone (PubChem CID 160693634) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-[(8R)-3'-amino-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone.

Molecular Properties

Compound Name2-[(8R)-3'-amino-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
PubChem CID160693634
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Name2-[(8R)-3'-amino-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
SMILESC#CCOc1cnc(C(=O)Cc2ccc3c(c2)[C@]2(CCC3)CS(=O)(=O)N(C)C(N)=N2)cn1
InChIInChI=1S/C22H23N5O4S/c1-3-9-31-20-13-24-18(12-25-20)19(28)11-15-6-7-16-5-4-8-22(17(16)10-15)14-32(29,30)27(2)21(23)26-22/h1,6-7,10,12-13H,4-5,8-9,11,14H2,2H3,(H2,23,26)/t22-/m0/s1
InChIKeyVGDLHXQEJVGBKO-QFIPXVFZSA-N
XLogP1.04
TPSA127.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(8R)-3'-amino-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8R)-3'-amino-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone?
The IUPAC name of 2-[(8R)-3'-amino-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone (CID 160693634) is 2-[(8R)-3'-amino-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone.
What is the SMILES notation for 2-[(8R)-3'-amino-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone?
The canonical SMILES for 2-[(8R)-3'-amino-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone is C#CCOc1cnc(C(=O)Cc2ccc3c(c2)[C@]2(CCC3)CS(=O)(=O)N(C)C(N)=N2)cn1.
What is the InChIKey of 2-[(8R)-3'-amino-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone?
The InChIKey is VGDLHXQEJVGBKO-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-3-9-31-20-13-24-18(12-25-20)19(28)11-15-6-7-16-5-4-8-22(17(16)10-15)14-32(29,30)27(2)21(23)26-22/h1,6-7,10,12-13H,4-5,8-9,11,14H2,2H3,(H2,23,26)/t22-/m0/s1.
What are the key properties of 2-[(8R)-3'-amino-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone?
2-[(8R)-3'-amino-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone has a molecular weight of 453.52 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R)-3'-amino-2'-methyl-1',1'-dioxospiro[6,7-dihydro-5H-naphthalene-8,5'-6H-1,2,4-thiadiazine]-2-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone is sourced from PubChem (CID 160693634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).