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]-5-(fluoromethyl)pyrazine-2-carboxamide

C17H19FN6O2S2 — CID 118435396

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]-5-(fluoromethyl)pyrazine-2-carboxamide

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]-5-(fluoromethyl)pyrazine-2-carboxamide (PubChem CID 118435396) has the molecular formula C17H19FN6O2S2 and a molecular weight of 422.51 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]-5-(fluoromethyl)pyrazine-2-carboxamide.

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]-5-(fluoromethyl)pyrazine-2-carboxamide
• PubChem CID: 118435396
• Molecular Formula: C17H19FN6O2S2
• Molecular Weight: 422.51 g/mol
• Exact Mass: 422.10
• 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]-5-(fluoromethyl)pyrazine-2-carboxamide
• SMILES: C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3cnc(CF)cn3)cs2)CO1
• InChI: InChI=1S/C17H19FN6O2S2/c1-9-2-10-6-28-16(19)24-17(10,8-26-9)15-23-13(7-27-15)22-14(25)12-5-20-11(3-18)4-21-12/h4-5,7,9-10H,2-3,6,8H2,1H3,(H2,19,24)(H,22,25)/t9-,10-,17-/m0/s1
• InChIKey: CBLCZFAAVKWPBF-YMNVWFMLSA-N
• XLogP: 2.34
• TPSA: 115.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.51
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-5-(fluoromethyl)pyrazine-2-carboxamide?

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]-5-(fluoromethyl)pyrazine-2-carboxamide (CID 118435396) 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]-5-(fluoromethyl)pyrazine-2-carboxamide.

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]-5-(fluoromethyl)pyrazine-2-carboxamide?

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]-5-(fluoromethyl)pyrazine-2-carboxamide is C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3cnc(CF)cn3)cs2)CO1.

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]-5-(fluoromethyl)pyrazine-2-carboxamide?

The InChIKey is CBLCZFAAVKWPBF-YMNVWFMLSA-N. The full InChI is InChI=1S/C17H19FN6O2S2/c1-9-2-10-6-28-16(19)24-17(10,8-26-9)15-23-13(7-27-15)22-14(25)12-5-20-11(3-18)4-21-12/h4-5,7,9-10H,2-3,6,8H2,1H3,(H2,19,24)(H,22,25)/t9-,10-,17-/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]-5-(fluoromethyl)pyrazine-2-carboxamide?

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]-5-(fluoromethyl)pyrazine-2-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 9 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]-5-(fluoromethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 118435396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).