N-[2-[(4aR,8aR)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C16H17F3N6O2S2 — CID 144942335

About N-[2-[(4aR,8aR)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-[(4aR,8aR)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 144942335) has the molecular formula C16H17F3N6O2S2 and a molecular weight of 446.48 g/mol. Its IUPAC name is N-[2-[(4aR,8aR)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(4aR,8aR)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 144942335
• Molecular Formula: C16H17F3N6O2S2
• Molecular Weight: 446.48 g/mol
• Exact Mass: 446.08
• IUPAC Name: N-[2-[(4aR,8aR)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: Cn1cc(C(=O)Nc2csc([C@]34COCC[C@H]3CSC(N)=N4)n2)c(C(F)(F)F)n1
• InChI: InChI=1S/C16H17F3N6O2S2/c1-25-4-9(11(24-25)16(17,18)19)12(26)21-10-6-28-13(22-10)15-7-27-3-2-8(15)5-29-14(20)23-15/h4,6,8H,2-3,5,7H2,1H3,(H2,20,23)(H,21,26)/t8-,15-/m0/s1
• InChIKey: LCTAPGHLOCTSDX-AYVTZFPOSA-N
• XLogP: 2.44
• TPSA: 107.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.48
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-[(4aR,8aR)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 144942335) is N-[2-[(4aR,8aR)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

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

The canonical SMILES for N-[2-[(4aR,8aR)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2csc([C@]34COCC[C@H]3CSC(N)=N4)n2)c(C(F)(F)F)n1.

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

The InChIKey is LCTAPGHLOCTSDX-AYVTZFPOSA-N. The full InChI is InChI=1S/C16H17F3N6O2S2/c1-25-4-9(11(24-25)16(17,18)19)12(26)21-10-6-28-13(22-10)15-7-27-3-2-8(15)5-29-14(20)23-15/h4,6,8H,2-3,5,7H2,1H3,(H2,20,23)(H,21,26)/t8-,15-/m0/s1.

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

N-[2-[(4aR,8aR)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 446.48 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4aR,8aR)-2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 144942335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).