N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

C21H27F3N6O4S2 — CID 172867591

About N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 172867591) has the molecular formula C21H27F3N6O4S2 and a molecular weight of 548.61 g/mol. Its IUPAC name is N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 172867591
• Molecular Formula: C21H27F3N6O4S2
• Molecular Weight: 548.61 g/mol
• Exact Mass: 548.15
• IUPAC Name: N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)c1cc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(N)=N4)n2)n(C)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H26N6O2S2.C2HF3O2/c1-10(2)13-6-14(25(4)24-13)16(26)21-15-8-28-17(22-15)19-9-27-11(3)5-12(19)7-29-18(20)23-19;3-2(4,5)1(6)7/h6,8,10-12H,5,7,9H2,1-4H3,(H2,20,23)(H,21,26);(H,6,7)/t11-,12-,19-;/m0./s1
• InChIKey: XIUFWLHDYQZLDJ-OCSLHMMJSA-N
• XLogP: 3.57
• TPSA: 144.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.61
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 172867591) is N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is CC(C)c1cc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(N)=N4)n2)n(C)n1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is XIUFWLHDYQZLDJ-OCSLHMMJSA-N. The full InChI is InChI=1S/C19H26N6O2S2.C2HF3O2/c1-10(2)13-6-14(25(4)24-13)16(26)21-15-8-28-17(22-15)19-9-27-11(3)5-12(19)7-29-18(20)23-19;3-2(4,5)1(6)7/h6,8,10-12H,5,7,9H2,1-4H3,(H2,20,23)(H,21,26);(H,6,7)/t11-,12-,19-;/m0./s1.

What are the key properties of N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 548.61 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172867591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).