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-[(2S)-2-fluoropropoxy]pyrazine-2-carboxamide

C19H23FN6O3S2 — CID 118435354

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-[(2S)-2-fluoropropoxy]pyrazine-2-carboxamide
SMILESC[C@H](F)COc1cnc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(N)=N4)n2)cn1
InChIInChI=1S/C19H23FN6O3S2/c1-10(20)6-28-15-5-22-13(4-23-15)16(27)24-14-8-30-17(25-14)19-9-29-11(2)3-12(19)7-31-18(21)26-19/h4-5,8,10-12H,3,6-7,9H2,1-2H3,(H2,21,26)(H,24,27)/t10-,11-,12-,19-/m0/s1
InChIKeyWFZJVMNFHPJIGJ-DEFUNYHZSA-N
MW466.56 g/mol
LogP2.60
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-[(2S)-2-fluoropropoxy]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-[(2S)-2-fluoropropoxy]pyrazine-2-carboxamide (PubChem CID 118435354) has the molecular formula C19H23FN6O3S2 and a molecular weight of 466.56 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-[(2S)-2-fluoropropoxy]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-[(2S)-2-fluoropropoxy]pyrazine-2-carboxamide
PubChem CID118435354
Molecular FormulaC19H23FN6O3S2
Molecular Weight466.56 g/mol
Exact Mass466.13
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-[(2S)-2-fluoropropoxy]pyrazine-2-carboxamide
SMILESC[C@H](F)COc1cnc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(N)=N4)n2)cn1
InChIInChI=1S/C19H23FN6O3S2/c1-10(20)6-28-15-5-22-13(4-23-15)16(27)24-14-8-30-17(25-14)19-9-29-11(2)3-12(19)7-31-18(21)26-19/h4-5,8,10-12H,3,6-7,9H2,1-2H3,(H2,21,26)(H,24,27)/t10-,11-,12-,19-/m0/s1
InChIKeyWFZJVMNFHPJIGJ-DEFUNYHZSA-N
XLogP2.60
TPSA124.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 52.60
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-[(2S)-2-fluoropropoxy]pyrazine-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-[(2S)-2-fluoropropoxy]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-[(2S)-2-fluoropropoxy]pyrazine-2-carboxamide (CID 118435354) 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-[(2S)-2-fluoropropoxy]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-[(2S)-2-fluoropropoxy]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-[(2S)-2-fluoropropoxy]pyrazine-2-carboxamide is C[C@H](F)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-[(2S)-2-fluoropropoxy]pyrazine-2-carboxamide?
The InChIKey is WFZJVMNFHPJIGJ-DEFUNYHZSA-N. The full InChI is InChI=1S/C19H23FN6O3S2/c1-10(20)6-28-15-5-22-13(4-23-15)16(27)24-14-8-30-17(25-14)19-9-29-11(2)3-12(19)7-31-18(21)26-19/h4-5,8,10-12H,3,6-7,9H2,1-2H3,(H2,21,26)(H,24,27)/t10-,11-,12-,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-[(2S)-2-fluoropropoxy]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-[(2S)-2-fluoropropoxy]pyrazine-2-carboxamide has a molecular weight of 466.56 g/mol, XLogP of 2.60, 6 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-[(2S)-2-fluoropropoxy]pyrazine-2-carboxamide is sourced from PubChem (CID 118435354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).