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-(2,2-difluoroethoxy)pyridine-2-carboxamide

C19H21F2N5O3S2 — CID 118435462

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-(2,2-difluoroethoxy)pyridine-2-carboxamide
SMILESC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3ccc(OCC(F)F)cn3)cs2)CO1
InChIInChI=1S/C19H21F2N5O3S2/c1-10-4-11-7-31-18(22)26-19(11,9-29-10)17-25-15(8-30-17)24-16(27)13-3-2-12(5-23-13)28-6-14(20)21/h2-3,5,8,10-11,14H,4,6-7,9H2,1H3,(H2,22,26)(H,24,27)/t10-,11-,19-/m0/s1
InChIKeyZPUSXGOIEYOOMF-ADWYPQAOSA-N
MW469.54 g/mol
LogP3.12
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-(2,2-difluoroethoxy)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-(2,2-difluoroethoxy)pyridine-2-carboxamide (PubChem CID 118435462) has the molecular formula C19H21F2N5O3S2 and a molecular weight of 469.54 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-(2,2-difluoroethoxy)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-(2,2-difluoroethoxy)pyridine-2-carboxamide
PubChem CID118435462
Molecular FormulaC19H21F2N5O3S2
Molecular Weight469.54 g/mol
Exact Mass469.11
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-(2,2-difluoroethoxy)pyridine-2-carboxamide
SMILESC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3ccc(OCC(F)F)cn3)cs2)CO1
InChIInChI=1S/C19H21F2N5O3S2/c1-10-4-11-7-31-18(22)26-19(11,9-29-10)17-25-15(8-30-17)24-16(27)13-3-2-12(5-23-13)28-6-14(20)21/h2-3,5,8,10-11,14H,4,6-7,9H2,1H3,(H2,22,26)(H,24,27)/t10-,11-,19-/m0/s1
InChIKeyZPUSXGOIEYOOMF-ADWYPQAOSA-N
XLogP3.12
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.12
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-(2,2-difluoroethoxy)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-(2,2-difluoroethoxy)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-(2,2-difluoroethoxy)pyridine-2-carboxamide (CID 118435462) 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-(2,2-difluoroethoxy)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-(2,2-difluoroethoxy)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-(2,2-difluoroethoxy)pyridine-2-carboxamide is C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3ccc(OCC(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-(2,2-difluoroethoxy)pyridine-2-carboxamide?
The InChIKey is ZPUSXGOIEYOOMF-ADWYPQAOSA-N. The full InChI is InChI=1S/C19H21F2N5O3S2/c1-10-4-11-7-31-18(22)26-19(11,9-29-10)17-25-15(8-30-17)24-16(27)13-3-2-12(5-23-13)28-6-14(20)21/h2-3,5,8,10-11,14H,4,6-7,9H2,1H3,(H2,22,26)(H,24,27)/t10-,11-,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-(2,2-difluoroethoxy)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-(2,2-difluoroethoxy)pyridine-2-carboxamide has a molecular weight of 469.54 g/mol, XLogP of 3.12, 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-(2,2-difluoroethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 118435462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).