2-[2-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone

C18H17F2N5O2S — CID 161025875

IUPAC2-[2-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone
SMILESC=C1C[C@@](C)(c2cc(CC(=O)c3cnc(OC(F)F)cn3)ccn2)N=C(N)S1
InChIInChI=1S/C18H17F2N5O2S/c1-10-7-18(2,25-17(21)28-10)14-6-11(3-4-22-14)5-13(26)12-8-24-15(9-23-12)27-16(19)20/h3-4,6,8-9,16H,1,5,7H2,2H3,(H2,21,25)/t18-/m0/s1
InChIKeyTYYSZXUWTUTKCR-SFHVURJKSA-N
MW405.43 g/mol
LogP3.08
Rot. Bonds6

About 2-[2-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone

2-[2-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone (PubChem CID 161025875) has the molecular formula C18H17F2N5O2S and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-[2-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone.

Molecular Properties

Compound Name2-[2-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone
PubChem CID161025875
Molecular FormulaC18H17F2N5O2S
Molecular Weight405.43 g/mol
Exact Mass405.11
IUPAC Name2-[2-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone
SMILESC=C1C[C@@](C)(c2cc(CC(=O)c3cnc(OC(F)F)cn3)ccn2)N=C(N)S1
InChIInChI=1S/C18H17F2N5O2S/c1-10-7-18(2,25-17(21)28-10)14-6-11(3-4-22-14)5-13(26)12-8-24-15(9-23-12)27-16(19)20/h3-4,6,8-9,16H,1,5,7H2,2H3,(H2,21,25)/t18-/m0/s1
InChIKeyTYYSZXUWTUTKCR-SFHVURJKSA-N
XLogP3.08
TPSA103.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone?
The IUPAC name of 2-[2-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone (CID 161025875) is 2-[2-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone.
What is the SMILES notation for 2-[2-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone?
The canonical SMILES for 2-[2-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone is C=C1C[C@@](C)(c2cc(CC(=O)c3cnc(OC(F)F)cn3)ccn2)N=C(N)S1.
What is the InChIKey of 2-[2-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone?
The InChIKey is TYYSZXUWTUTKCR-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17F2N5O2S/c1-10-7-18(2,25-17(21)28-10)14-6-11(3-4-22-14)5-13(26)12-8-24-15(9-23-12)27-16(19)20/h3-4,6,8-9,16H,1,5,7H2,2H3,(H2,21,25)/t18-/m0/s1.
What are the key properties of 2-[2-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone?
2-[2-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone has a molecular weight of 405.43 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-pyridinyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone is sourced from PubChem (CID 161025875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).