N-[(4S)-2-amino-5'-fluoro-7'-methoxyspiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide

C23H20FN5O4S — CID 71542790

IUPACN-[(4S)-2-amino-5'-fluoro-7'-methoxyspiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide
SMILESCOc1cc(F)c2c(c1)[C@]1(CCSC(N)=N1)c1cc(NC(=O)c3cnc(OC)cn3)ccc1O2
InChIInChI=1S/C23H20FN5O4S/c1-31-13-8-15-20(16(24)9-13)33-18-4-3-12(7-14(18)23(15)5-6-34-22(25)29-23)28-21(30)17-10-27-19(32-2)11-26-17/h3-4,7-11H,5-6H2,1-2H3,(H2,25,29)(H,28,30)/t23-/m0/s1
InChIKeyGTNDHGPFQLLMRP-QHCPKHFHSA-N
MW481.51 g/mol
LogP3.69
Rot. Bonds4

About N-[(4S)-2-amino-5'-fluoro-7'-methoxyspiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide

N-[(4S)-2-amino-5'-fluoro-7'-methoxyspiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide (PubChem CID 71542790) has the molecular formula C23H20FN5O4S and a molecular weight of 481.51 g/mol. Its IUPAC name is N-[(4S)-2-amino-5'-fluoro-7'-methoxyspiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(4S)-2-amino-5'-fluoro-7'-methoxyspiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide
PubChem CID71542790
Molecular FormulaC23H20FN5O4S
Molecular Weight481.51 g/mol
Exact Mass481.12
IUPAC NameN-[(4S)-2-amino-5'-fluoro-7'-methoxyspiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide
SMILESCOc1cc(F)c2c(c1)[C@]1(CCSC(N)=N1)c1cc(NC(=O)c3cnc(OC)cn3)ccc1O2
InChIInChI=1S/C23H20FN5O4S/c1-31-13-8-15-20(16(24)9-13)33-18-4-3-12(7-14(18)23(15)5-6-34-22(25)29-23)28-21(30)17-10-27-19(32-2)11-26-17/h3-4,7-11H,5-6H2,1-2H3,(H2,25,29)(H,28,30)/t23-/m0/s1
InChIKeyGTNDHGPFQLLMRP-QHCPKHFHSA-N
XLogP3.69
TPSA120.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(4S)-2-amino-5'-fluoro-7'-methoxyspiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide with MolForge

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Related Compounds

N-[(4S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide
CID 89462032
N-[(6S)-2-amino-5'-fluoro-7'-methoxyspiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2'-yl]-5-cyanopyridine-2-carboxamide
CID 71541947
N-[(6S)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)-5'-fluorospiro[4,5-dihydro-1,3-thiazine-6,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide
CID 71542230
N-[3-[(2S)-6-amino-2,5,5-trimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 140946078
N-[3-(2-amino-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-4-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 78166631
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(oxetan-2-ylmethoxy)pyrazine-2-carboxamide
CID 59250583
N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 122195837
N-[(6S)-2-amino-1'-fluoro-3'-(2-fluoro-4-pyridinyl)spiro[4,5-dihydro-1,3-thiazine-6,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-methoxypyrazine-2-carboxamide
CID 89461906
N-[3-(5-amino-3-cyclopropyl-2-fluoro-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 122512657
N-[3-[(4S)-2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 53250004
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4,5-difluorophenyl]-5-ethoxypyrazine-2-carboxamide
CID 68943180
N-[3-[(1S,3R)-5-amino-3,6,6-trimethyl-1-methylimino-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 135189905

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2-amino-5'-fluoro-7'-methoxyspiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide?
The IUPAC name of N-[(4S)-2-amino-5'-fluoro-7'-methoxyspiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide (CID 71542790) is N-[(4S)-2-amino-5'-fluoro-7'-methoxyspiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide.
What is the SMILES notation for N-[(4S)-2-amino-5'-fluoro-7'-methoxyspiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide?
The canonical SMILES for N-[(4S)-2-amino-5'-fluoro-7'-methoxyspiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide is COc1cc(F)c2c(c1)[C@]1(CCSC(N)=N1)c1cc(NC(=O)c3cnc(OC)cn3)ccc1O2.
What is the InChIKey of N-[(4S)-2-amino-5'-fluoro-7'-methoxyspiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide?
The InChIKey is GTNDHGPFQLLMRP-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H20FN5O4S/c1-31-13-8-15-20(16(24)9-13)33-18-4-3-12(7-14(18)23(15)5-6-34-22(25)29-23)28-21(30)17-10-27-19(32-2)11-26-17/h3-4,7-11H,5-6H2,1-2H3,(H2,25,29)(H,28,30)/t23-/m0/s1.
What are the key properties of N-[(4S)-2-amino-5'-fluoro-7'-methoxyspiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide?
N-[(4S)-2-amino-5'-fluoro-7'-methoxyspiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide has a molecular weight of 481.51 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2-amino-5'-fluoro-7'-methoxyspiro[5,6-dihydro-1,3-thiazine-4,9'-xanthene]-2'-yl]-5-methoxypyrazine-2-carboxamide is sourced from PubChem (CID 71542790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).