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-(trifluoromethyl)pyrazine-2-carboxamide

C17H17F3N6O2S2 — CID 118435464

IUPACN-[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-(trifluoromethyl)pyrazine-2-carboxamide
SMILESC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3cnc(C(F)(F)F)cn3)cs2)CO1
InChIInChI=1S/C17H17F3N6O2S2/c1-8-2-9-5-30-15(21)26-16(9,7-28-8)14-25-12(6-29-14)24-13(27)10-3-23-11(4-22-10)17(18,19)20/h3-4,6,8-9H,2,5,7H2,1H3,(H2,21,26)(H,24,27)/t8-,9-,16-/m0/s1
InChIKeyDQNJGYDIUVGGMU-BEPCFFQHSA-N
MW458.49 g/mol
LogP2.89
Rot. Bonds3

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-(trifluoromethyl)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-(trifluoromethyl)pyrazine-2-carboxamide (PubChem CID 118435464) has the molecular formula C17H17F3N6O2S2 and a molecular weight of 458.49 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-(trifluoromethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[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-(trifluoromethyl)pyrazine-2-carboxamide
PubChem CID118435464
Molecular FormulaC17H17F3N6O2S2
Molecular Weight458.49 g/mol
Exact Mass458.08
IUPAC NameN-[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-(trifluoromethyl)pyrazine-2-carboxamide
SMILESC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3cnc(C(F)(F)F)cn3)cs2)CO1
InChIInChI=1S/C17H17F3N6O2S2/c1-8-2-9-5-30-15(21)26-16(9,7-28-8)14-25-12(6-29-14)24-13(27)10-3-23-11(4-22-10)17(18,19)20/h3-4,6,8-9H,2,5,7H2,1H3,(H2,21,26)(H,24,27)/t8-,9-,16-/m0/s1
InChIKeyDQNJGYDIUVGGMU-BEPCFFQHSA-N
XLogP2.89
TPSA115.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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-(trifluoromethyl)pyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(trifluoromethyl)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-(trifluoromethyl)pyrazine-2-carboxamide (CID 118435464) 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-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)pyrazine-2-carboxamide is C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3cnc(C(F)(F)F)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-(trifluoromethyl)pyrazine-2-carboxamide?
The InChIKey is DQNJGYDIUVGGMU-BEPCFFQHSA-N. The full InChI is InChI=1S/C17H17F3N6O2S2/c1-8-2-9-5-30-15(21)26-16(9,7-28-8)14-25-12(6-29-14)24-13(27)10-3-23-11(4-22-10)17(18,19)20/h3-4,6,8-9H,2,5,7H2,1H3,(H2,21,26)(H,24,27)/t8-,9-,16-/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-(trifluoromethyl)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-(trifluoromethyl)pyrazine-2-carboxamide has a molecular weight of 458.49 g/mol, XLogP of 2.89, 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,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-(trifluoromethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 118435464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).