N-[2-[(4aR,6S)-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-(cyanomethoxy)pyridine-2-carboxamide

C19H20N6O3S2 — CID 118435472

About N-[2-[(4aR,6S)-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-(cyanomethoxy)pyridine-2-carboxamide

N-[2-[(4aR,6S)-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-(cyanomethoxy)pyridine-2-carboxamide (PubChem CID 118435472) has the molecular formula C19H20N6O3S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[2-[(4aR,6S)-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-(cyanomethoxy)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(4aR,6S)-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-(cyanomethoxy)pyridine-2-carboxamide
• PubChem CID: 118435472
• Molecular Formula: C19H20N6O3S2
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.10
• IUPAC Name: N-[2-[(4aR,6S)-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-(cyanomethoxy)pyridine-2-carboxamide
• SMILES: C[C@H]1C[C@H]2CSC(N)=NC2(c2nc(NC(=O)c3ccc(OCC#N)cn3)cs2)CO1
• InChI: InChI=1S/C19H20N6O3S2/c1-11-6-12-8-30-18(21)25-19(12,10-28-11)17-24-15(9-29-17)23-16(26)14-3-2-13(7-22-14)27-5-4-20/h2-3,7,9,11-12H,5-6,8,10H2,1H3,(H2,21,25)(H,23,26)/t11-,12-,19?/m0/s1
• InChIKey: FXILSRIGYPZINB-MVBRQXBDSA-N
• XLogP: 2.37
• TPSA: 135.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4aR,6S)-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-(cyanomethoxy)pyridine-2-carboxamide?

The IUPAC name of N-[2-[(4aR,6S)-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-(cyanomethoxy)pyridine-2-carboxamide (CID 118435472) is N-[2-[(4aR,6S)-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-(cyanomethoxy)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[(4aR,6S)-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-(cyanomethoxy)pyridine-2-carboxamide?

The canonical SMILES for N-[2-[(4aR,6S)-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-(cyanomethoxy)pyridine-2-carboxamide is C[C@H]1C[C@H]2CSC(N)=NC2(c2nc(NC(=O)c3ccc(OCC#N)cn3)cs2)CO1.

What is the InChIKey of N-[2-[(4aR,6S)-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-(cyanomethoxy)pyridine-2-carboxamide?

The InChIKey is FXILSRIGYPZINB-MVBRQXBDSA-N. The full InChI is InChI=1S/C19H20N6O3S2/c1-11-6-12-8-30-18(21)25-19(12,10-28-11)17-24-15(9-29-17)23-16(26)14-3-2-13(7-22-14)27-5-4-20/h2-3,7,9,11-12H,5-6,8,10H2,1H3,(H2,21,25)(H,23,26)/t11-,12-,19?/m0/s1.

What are the key properties of N-[2-[(4aR,6S)-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-(cyanomethoxy)pyridine-2-carboxamide?

N-[2-[(4aR,6S)-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-(cyanomethoxy)pyridine-2-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4aR,6S)-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-(cyanomethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 118435472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).