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-methoxypyrazine-2-carboxamide

C17H20N6O3S2 — CID 118435506

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-methoxypyrazine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(N)=N4)n2)cn1
InChIInChI=1S/C17H20N6O3S2/c1-9-3-10-6-28-16(18)23-17(10,8-26-9)15-22-12(7-27-15)21-14(24)11-4-20-13(25-2)5-19-11/h4-5,7,9-10H,3,6,8H2,1-2H3,(H2,18,23)(H,21,24)/t9-,10-,17-/m0/s1
InChIKeyOWMWOBMERLAIGE-YMNVWFMLSA-N
MW420.52 g/mol
LogP1.88
Rot. Bonds4

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-methoxypyrazine-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-methoxypyrazine-2-carboxamide (PubChem CID 118435506) has the molecular formula C17H20N6O3S2 and a molecular weight of 420.52 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-methoxypyrazine-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-methoxypyrazine-2-carboxamide
PubChem CID118435506
Molecular FormulaC17H20N6O3S2
Molecular Weight420.52 g/mol
Exact Mass420.10
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-methoxypyrazine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(N)=N4)n2)cn1
InChIInChI=1S/C17H20N6O3S2/c1-9-3-10-6-28-16(18)23-17(10,8-26-9)15-22-12(7-27-15)21-14(24)11-4-20-13(25-2)5-19-11/h4-5,7,9-10H,3,6,8H2,1-2H3,(H2,18,23)(H,21,24)/t9-,10-,17-/m0/s1
InChIKeyOWMWOBMERLAIGE-YMNVWFMLSA-N
XLogP1.88
TPSA124.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-methoxypyrazine-2-carboxamide with MolForge

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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-methoxypyrazine-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-methoxypyrazine-2-carboxamide (CID 118435506) 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-methoxypyrazine-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-methoxypyrazine-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-methoxypyrazine-2-carboxamide is COc1cnc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(N)=N4)n2)cn1.
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-methoxypyrazine-2-carboxamide?
The InChIKey is OWMWOBMERLAIGE-YMNVWFMLSA-N. The full InChI is InChI=1S/C17H20N6O3S2/c1-9-3-10-6-28-16(18)23-17(10,8-26-9)15-22-12(7-27-15)21-14(24)11-4-20-13(25-2)5-19-11/h4-5,7,9-10H,3,6,8H2,1-2H3,(H2,18,23)(H,21,24)/t9-,10-,17-/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-methoxypyrazine-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-methoxypyrazine-2-carboxamide has a molecular weight of 420.52 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 10 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-methoxypyrazine-2-carboxamide is sourced from PubChem (CID 118435506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).