N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide

C23H24F2N6O3S2 — CID 126488869

IUPACN-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide
SMILESCOC[C@@]1(C)C[C@@](C)(c2cc(NC(=O)c3cnc(OCc4nccs4)cn3)cc(F)c2F)N=C(N)S1
InChIInChI=1S/C23H24F2N6O3S2/c1-22(12-33-3)11-23(2,31-21(26)36-22)14-6-13(7-15(24)19(14)25)30-20(32)16-8-29-17(9-28-16)34-10-18-27-4-5-35-18/h4-9H,10-12H2,1-3H3,(H2,26,31)(H,30,32)/t22-,23+/m1/s1
InChIKeyALVWMSFWOXSING-PKTZIBPZSA-N
MW534.61 g/mol
LogP4.11
Rot. Bonds8

About N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide

N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide (PubChem CID 126488869) has the molecular formula C23H24F2N6O3S2 and a molecular weight of 534.61 g/mol. Its IUPAC name is N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide
PubChem CID126488869
Molecular FormulaC23H24F2N6O3S2
Molecular Weight534.61 g/mol
Exact Mass534.13
IUPAC NameN-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide
SMILESCOC[C@@]1(C)C[C@@](C)(c2cc(NC(=O)c3cnc(OCc4nccs4)cn3)cc(F)c2F)N=C(N)S1
InChIInChI=1S/C23H24F2N6O3S2/c1-22(12-33-3)11-23(2,31-21(26)36-22)14-6-13(7-15(24)19(14)25)30-20(32)16-8-29-17(9-28-16)34-10-18-27-4-5-35-18/h4-9H,10-12H2,1-3H3,(H2,26,31)(H,30,32)/t22-,23+/m1/s1
InChIKeyALVWMSFWOXSING-PKTZIBPZSA-N
XLogP4.11
TPSA124.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide?
The IUPAC name of N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide (CID 126488869) is N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide is COC[C@@]1(C)C[C@@](C)(c2cc(NC(=O)c3cnc(OCc4nccs4)cn3)cc(F)c2F)N=C(N)S1.
What is the InChIKey of N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide?
The InChIKey is ALVWMSFWOXSING-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H24F2N6O3S2/c1-22(12-33-3)11-23(2,31-21(26)36-22)14-6-13(7-15(24)19(14)25)30-20(32)16-8-29-17(9-28-16)34-10-18-27-4-5-35-18/h4-9H,10-12H2,1-3H3,(H2,26,31)(H,30,32)/t22-,23+/m1/s1.
What are the key properties of N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide?
N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide has a molecular weight of 534.61 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-(1,3-thiazol-2-ylmethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 126488869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).