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

C24H26N4O4S — CID 157259479

IUPAC2-[(3R)-5-amino-6,6-dimethyl-1,1-dioxospiro[2H-1,4-thiazine-3,8'-6,7-dihydro-5H-naphthalene]-2'-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
SMILESC#CCOc1cnc(C(=O)Cc2ccc3c(c2)[C@]2(CCC3)CS(=O)(=O)C(C)(C)C(N)=N2)cn1
InChIInChI=1S/C24H26N4O4S/c1-4-10-32-21-14-26-19(13-27-21)20(29)12-16-7-8-17-6-5-9-24(18(17)11-16)15-33(30,31)23(2,3)22(25)28-24/h1,7-8,11,13-14H,5-6,9-10,12,15H2,2-3H3,(H2,25,28)/t24-/m0/s1
InChIKeyVEWYNKSOJUAJKF-DEOSSOPVSA-N
MW466.56 g/mol
LogP2.01
Rot. Bonds5

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

2-[(3R)-5-amino-6,6-dimethyl-1,1-dioxospiro[2H-1,4-thiazine-3,8'-6,7-dihydro-5H-naphthalene]-2'-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone (PubChem CID 157259479) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-[(3R)-5-amino-6,6-dimethyl-1,1-dioxospiro[2H-1,4-thiazine-3,8'-6,7-dihydro-5H-naphthalene]-2'-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone.

Molecular Properties

Compound Name2-[(3R)-5-amino-6,6-dimethyl-1,1-dioxospiro[2H-1,4-thiazine-3,8'-6,7-dihydro-5H-naphthalene]-2'-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
PubChem CID157259479
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name2-[(3R)-5-amino-6,6-dimethyl-1,1-dioxospiro[2H-1,4-thiazine-3,8'-6,7-dihydro-5H-naphthalene]-2'-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
SMILESC#CCOc1cnc(C(=O)Cc2ccc3c(c2)[C@]2(CCC3)CS(=O)(=O)C(C)(C)C(N)=N2)cn1
InChIInChI=1S/C24H26N4O4S/c1-4-10-32-21-14-26-19(13-27-21)20(29)12-16-7-8-17-6-5-9-24(18(17)11-16)15-33(30,31)23(2,3)22(25)28-24/h1,7-8,11,13-14H,5-6,9-10,12,15H2,2-3H3,(H2,25,28)/t24-/m0/s1
InChIKeyVEWYNKSOJUAJKF-DEOSSOPVSA-N
XLogP2.01
TPSA124.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

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
N-(5-amino-6,6-dimethyl-1,1-dioxospiro[2H-1,4-thiazine-3,8'-6,7-dihydro-5H-naphthalene]-2'-yl)-5-(2-fluoroethoxy)pyrazine-2-carboxamide
CID 123744808
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
CID 161160531
2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
CID 158381383
2-[3-[5-amino-3-(difluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone
CID 158136189
2-[3-[(1R,2S,6R)-4-amino-2-(fluoromethyl)-3-azabicyclo[4.1.0]hept-3-en-2-yl]-4,5-difluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
CID 159044410
(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-(5-prop-2-ynoxypyrazin-2-yl)ethyl]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 160792968
2-amino-6-[5-[2-(5-but-3-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448454
2-[(4R)-5'-amino-6',6'-dimethyl-1',1'-dioxospiro[2,3-dihydrochromene-4,3'-2H-1,4-thiazine]-6-yl]-1-pyrazolo[1,5-a]pyridin-2-ylethanone
CID 158858114
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
CID 58448651
2-(2,3-dihydro-1H-inden-5-yl)-1-(5-methylpyrazin-2-yl)ethanone
CID 105103657
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(cyclopropylmethoxy)pyrazin-2-yl]ethanone
CID 160733650

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-5-amino-6,6-dimethyl-1,1-dioxospiro[2H-1,4-thiazine-3,8'-6,7-dihydro-5H-naphthalene]-2'-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone?
The IUPAC name of 2-[(3R)-5-amino-6,6-dimethyl-1,1-dioxospiro[2H-1,4-thiazine-3,8'-6,7-dihydro-5H-naphthalene]-2'-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone (CID 157259479) is 2-[(3R)-5-amino-6,6-dimethyl-1,1-dioxospiro[2H-1,4-thiazine-3,8'-6,7-dihydro-5H-naphthalene]-2'-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone.
What is the SMILES notation for 2-[(3R)-5-amino-6,6-dimethyl-1,1-dioxospiro[2H-1,4-thiazine-3,8'-6,7-dihydro-5H-naphthalene]-2'-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone?
The canonical SMILES for 2-[(3R)-5-amino-6,6-dimethyl-1,1-dioxospiro[2H-1,4-thiazine-3,8'-6,7-dihydro-5H-naphthalene]-2'-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone is C#CCOc1cnc(C(=O)Cc2ccc3c(c2)[C@]2(CCC3)CS(=O)(=O)C(C)(C)C(N)=N2)cn1.
What is the InChIKey of 2-[(3R)-5-amino-6,6-dimethyl-1,1-dioxospiro[2H-1,4-thiazine-3,8'-6,7-dihydro-5H-naphthalene]-2'-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone?
The InChIKey is VEWYNKSOJUAJKF-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-4-10-32-21-14-26-19(13-27-21)20(29)12-16-7-8-17-6-5-9-24(18(17)11-16)15-33(30,31)23(2,3)22(25)28-24/h1,7-8,11,13-14H,5-6,9-10,12,15H2,2-3H3,(H2,25,28)/t24-/m0/s1.
What are the key properties of 2-[(3R)-5-amino-6,6-dimethyl-1,1-dioxospiro[2H-1,4-thiazine-3,8'-6,7-dihydro-5H-naphthalene]-2'-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone?
2-[(3R)-5-amino-6,6-dimethyl-1,1-dioxospiro[2H-1,4-thiazine-3,8'-6,7-dihydro-5H-naphthalene]-2'-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone has a molecular weight of 466.56 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-5-amino-6,6-dimethyl-1,1-dioxospiro[2H-1,4-thiazine-3,8'-6,7-dihydro-5H-naphthalene]-2'-yl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone is sourced from PubChem (CID 157259479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).