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-(difluoromethyl)pyrazole-4-carboxamide

C16H18F2N6O2S2 — CID 118435487

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-(difluoromethyl)pyrazole-4-carboxamide
SMILESC[C@H]1C[C@H]2CSC(N)=NC2(c2nc(NC(=O)c3cnn(C(F)F)c3)cs2)CO1
InChIInChI=1S/C16H18F2N6O2S2/c1-8-2-10-5-28-15(19)23-16(10,7-26-8)13-22-11(6-27-13)21-12(25)9-3-20-24(4-9)14(17)18/h3-4,6,8,10,14H,2,5,7H2,1H3,(H2,19,23)(H,21,25)/t8-,10-,16?/m0/s1
InChIKeyNWEMGDSSJNZOBN-CSDMTXSLSA-N
MW428.49 g/mol
LogP2.67
Rot. Bonds4

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-(difluoromethyl)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-(difluoromethyl)pyrazole-4-carboxamide (PubChem CID 118435487) has the molecular formula C16H18F2N6O2S2 and a molecular weight of 428.49 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-(difluoromethyl)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-(difluoromethyl)pyrazole-4-carboxamide
PubChem CID118435487
Molecular FormulaC16H18F2N6O2S2
Molecular Weight428.49 g/mol
Exact Mass428.09
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-(difluoromethyl)pyrazole-4-carboxamide
SMILESC[C@H]1C[C@H]2CSC(N)=NC2(c2nc(NC(=O)c3cnn(C(F)F)c3)cs2)CO1
InChIInChI=1S/C16H18F2N6O2S2/c1-8-2-10-5-28-15(19)23-16(10,7-26-8)13-22-11(6-27-13)21-12(25)9-3-20-24(4-9)14(17)18/h3-4,6,8,10,14H,2,5,7H2,1H3,(H2,19,23)(H,21,25)/t8-,10-,16?/m0/s1
InChIKeyNWEMGDSSJNZOBN-CSDMTXSLSA-N
XLogP2.67
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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-(difluoromethyl)pyrazole-4-carboxamide with MolForge

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Related Compounds

US9605007, Example 4
CID 118435363
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]-1-(difluoromethyl)-4-methylpyrazole-3-carboxamide
CID 91971333
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-(difluoromethyl)pyrazole-3-carboxamide
CID 118435366
US9744173, Example 83
CID 118435484
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]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
CID 118435578
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]-1,3-dimethylpyrazole-4-carboxamide
CID 118435390
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-cyclopropylpyrazole-4-carboxamide
CID 118435516
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-methylpyrazole-4-carboxamide
CID 118435533
US9744173, Example 60
CID 118435576
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
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-ethylpyrazole-4-carboxamide
CID 118435615
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-methyltriazole-4-carboxamide
CID 118435500

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-(difluoromethyl)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-(difluoromethyl)pyrazole-4-carboxamide (CID 118435487) 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-(difluoromethyl)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-(difluoromethyl)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-(difluoromethyl)pyrazole-4-carboxamide is C[C@H]1C[C@H]2CSC(N)=NC2(c2nc(NC(=O)c3cnn(C(F)F)c3)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-(difluoromethyl)pyrazole-4-carboxamide?
The InChIKey is NWEMGDSSJNZOBN-CSDMTXSLSA-N. The full InChI is InChI=1S/C16H18F2N6O2S2/c1-8-2-10-5-28-15(19)23-16(10,7-26-8)13-22-11(6-27-13)21-12(25)9-3-20-24(4-9)14(17)18/h3-4,6,8,10,14H,2,5,7H2,1H3,(H2,19,23)(H,21,25)/t8-,10-,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-(difluoromethyl)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-(difluoromethyl)pyrazole-4-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 2.67, 4 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-(difluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 118435487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).