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]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C17H19F3N6O2S2 — CID 118435581

IUPACN-[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]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC[C@H]1C[C@H]2CSC(N)=NC2(c2nc(NC(=O)c3cn(C)nc3C(F)(F)F)cs2)CO1
InChIInChI=1S/C17H19F3N6O2S2/c1-8-3-9-5-30-15(21)24-16(9,7-28-8)14-23-11(6-29-14)22-13(27)10-4-26(2)25-12(10)17(18,19)20/h4,6,8-9H,3,5,7H2,1-2H3,(H2,21,24)(H,22,27)/t8-,9-,16?/m0/s1
InChIKeyWSIXANPYMOOJSE-IJLCECLYSA-N
MW460.51 g/mol
LogP2.83
Rot. Bonds3

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]-1-methyl-3-(trifluoromethyl)pyrazole-4-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]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 118435581) has the molecular formula C17H19F3N6O2S2 and a molecular weight of 460.51 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]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[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]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID118435581
Molecular FormulaC17H19F3N6O2S2
Molecular Weight460.51 g/mol
Exact Mass460.10
IUPAC NameN-[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]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC[C@H]1C[C@H]2CSC(N)=NC2(c2nc(NC(=O)c3cn(C)nc3C(F)(F)F)cs2)CO1
InChIInChI=1S/C17H19F3N6O2S2/c1-8-3-9-5-30-15(21)24-16(9,7-28-8)14-23-11(6-29-14)22-13(27)10-4-26(2)25-12(10)17(18,19)20/h4,6,8-9H,3,5,7H2,1-2H3,(H2,21,24)(H,22,27)/t8-,9-,16?/m0/s1
InChIKeyWSIXANPYMOOJSE-IJLCECLYSA-N
XLogP2.83
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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]-1-methyl-3-(trifluoromethyl)pyrazole-4-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]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 118435581) 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]-1-methyl-3-(trifluoromethyl)pyrazole-4-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]-1-methyl-3-(trifluoromethyl)pyrazole-4-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]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is C[C@H]1C[C@H]2CSC(N)=NC2(c2nc(NC(=O)c3cn(C)nc3C(F)(F)F)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]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is WSIXANPYMOOJSE-IJLCECLYSA-N. The full InChI is InChI=1S/C17H19F3N6O2S2/c1-8-3-9-5-30-15(21)24-16(9,7-28-8)14-23-11(6-29-14)22-13(27)10-4-26(2)25-12(10)17(18,19)20/h4,6,8-9H,3,5,7H2,1-2H3,(H2,21,24)(H,22,27)/t8-,9-,16?/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]-1-methyl-3-(trifluoromethyl)pyrazole-4-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]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 460.51 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 9 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]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 118435581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).