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

C27H24FN5O4S — CID 71542230

About 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

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 (PubChem CID 71542230) has the molecular formula C27H24FN5O4S and a molecular weight of 533.59 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 71542230
• Molecular Formula: C27H24FN5O4S
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.15
• IUPAC Name: 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
• SMILES: COc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(CCN=C(N)S2)c2cc(C4=CCOCC4)cc(F)c2O3)cn1
• InChI: InChI=1S/C27H24FN5O4S/c1-35-23-14-31-21(13-32-23)25(34)33-17-2-3-22-18(12-17)27(6-7-30-26(29)38-27)19-10-16(11-20(28)24(19)37-22)15-4-8-36-9-5-15/h2-4,10-14H,5-9H2,1H3,(H2,29,30)(H,33,34)/t27-/m0/s1
• InChIKey: ZEYLHBRMACOUDP-MHZLTWQESA-N
• XLogP: 4.48
• TPSA: 120.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(CCN=C(N)S2)c2cc(C4=CCOCC4)cc(F)c2O3)cn1.

What is the InChIKey of 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?

The InChIKey is ZEYLHBRMACOUDP-MHZLTWQESA-N. The full InChI is InChI=1S/C27H24FN5O4S/c1-35-23-14-31-21(13-32-23)25(34)33-17-2-3-22-18(12-17)27(6-7-30-26(29)38-27)19-10-16(11-20(28)24(19)37-22)15-4-8-36-9-5-15/h2-4,10-14H,5-9H2,1H3,(H2,29,30)(H,33,34)/t27-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 533.59 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 71542230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).