N-[3-[(6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

C21H20FN5O3S — CID 118033381

About N-[3-[(6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

N-[3-[(6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (PubChem CID 118033381) has the molecular formula C21H20FN5O3S and a molecular weight of 441.49 g/mol. Its IUPAC name is N-[3-[(6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
• PubChem CID: 118033381
• Molecular Formula: C21H20FN5O3S
• Molecular Weight: 441.49 g/mol
• Exact Mass: 441.13
• IUPAC Name: N-[3-[(6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
• SMILES: N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]34CO[C@@H](CO)CC3CSC(N)=N4)c2)nc1
• InChI: InChI=1S/C21H20FN5O3S/c22-17-3-2-14(26-19(29)18-4-1-12(7-23)8-25-18)6-16(17)21-11-30-15(9-28)5-13(21)10-31-20(24)27-21/h1-4,6,8,13,15,28H,5,9-11H2,(H2,24,27)(H,26,29)/t13?,15-,21+/m1/s1
• InChIKey: IECYYIJRTTVXLG-MUZZAQLWSA-N
• XLogP: 2.00
• TPSA: 133.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.49
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[(6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?

The IUPAC name of N-[3-[(6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (CID 118033381) is N-[3-[(6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.

What is the SMILES notation for N-[3-[(6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?

The canonical SMILES for N-[3-[(6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]34CO[C@@H](CO)CC3CSC(N)=N4)c2)nc1.

What is the InChIKey of N-[3-[(6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?

The InChIKey is IECYYIJRTTVXLG-MUZZAQLWSA-N. The full InChI is InChI=1S/C21H20FN5O3S/c22-17-3-2-14(26-19(29)18-4-1-12(7-23)8-25-18)6-16(17)21-11-30-15(9-28)5-13(21)10-31-20(24)27-21/h1-4,6,8,13,15,28H,5,9-11H2,(H2,24,27)(H,26,29)/t13?,15-,21+/m1/s1.

What are the key properties of N-[3-[(6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?

N-[3-[(6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide has a molecular weight of 441.49 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 118033381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).