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-(1,1-difluoro-2-methoxyethyl)pyridine-2-carboxamide

C20H23F2N5O3S2 — CID 118435427

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-(1,1-difluoro-2-methoxyethyl)pyridine-2-carboxamide
SMILESCOCC(F)(F)c1ccc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(N)=N4)n2)nc1
InChIInChI=1S/C20H23F2N5O3S2/c1-11-5-13-7-32-18(23)27-19(13,9-30-11)17-26-15(8-31-17)25-16(28)14-4-3-12(6-24-14)20(21,22)10-29-2/h3-4,6,8,11,13H,5,7,9-10H2,1-2H3,(H2,23,27)(H,25,28)/t11-,13-,19-/m0/s1
InChIKeySWZKQMKJEIGPTJ-BLWXERESSA-N
MW483.57 g/mol
LogP3.21
Rot. Bonds6

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-(1,1-difluoro-2-methoxyethyl)pyridine-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-(1,1-difluoro-2-methoxyethyl)pyridine-2-carboxamide (PubChem CID 118435427) has the molecular formula C20H23F2N5O3S2 and a molecular weight of 483.57 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-(1,1-difluoro-2-methoxyethyl)pyridine-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-(1,1-difluoro-2-methoxyethyl)pyridine-2-carboxamide
PubChem CID118435427
Molecular FormulaC20H23F2N5O3S2
Molecular Weight483.57 g/mol
Exact Mass483.12
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-(1,1-difluoro-2-methoxyethyl)pyridine-2-carboxamide
SMILESCOCC(F)(F)c1ccc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(N)=N4)n2)nc1
InChIInChI=1S/C20H23F2N5O3S2/c1-11-5-13-7-32-18(23)27-19(13,9-30-11)17-26-15(8-31-17)25-16(28)14-4-3-12(6-24-14)20(21,22)10-29-2/h3-4,6,8,11,13H,5,7,9-10H2,1-2H3,(H2,23,27)(H,25,28)/t11-,13-,19-/m0/s1
InChIKeySWZKQMKJEIGPTJ-BLWXERESSA-N
XLogP3.21
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.21
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-(1,1-difluoro-2-methoxyethyl)pyridine-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-(1,1-difluoro-2-methoxyethyl)pyridine-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-(1,1-difluoro-2-methoxyethyl)pyridine-2-carboxamide (CID 118435427) 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-(1,1-difluoro-2-methoxyethyl)pyridine-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-(1,1-difluoro-2-methoxyethyl)pyridine-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-(1,1-difluoro-2-methoxyethyl)pyridine-2-carboxamide is COCC(F)(F)c1ccc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(N)=N4)n2)nc1.
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-(1,1-difluoro-2-methoxyethyl)pyridine-2-carboxamide?
The InChIKey is SWZKQMKJEIGPTJ-BLWXERESSA-N. The full InChI is InChI=1S/C20H23F2N5O3S2/c1-11-5-13-7-32-18(23)27-19(13,9-30-11)17-26-15(8-31-17)25-16(28)14-4-3-12(6-24-14)20(21,22)10-29-2/h3-4,6,8,11,13H,5,7,9-10H2,1-2H3,(H2,23,27)(H,25,28)/t11-,13-,19-/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-(1,1-difluoro-2-methoxyethyl)pyridine-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-(1,1-difluoro-2-methoxyethyl)pyridine-2-carboxamide has a molecular weight of 483.57 g/mol, XLogP of 3.21, 6 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-(1,1-difluoro-2-methoxyethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118435427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).