2-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-[5-(fluoromethyl)pyrazin-2-yl]ethanone

C20H20F2N4O2S — CID 160557601

IUPAC2-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-[5-(fluoromethyl)pyrazin-2-yl]ethanone
SMILESC[C@H]1OC[C@]2(c3cc(CC(=O)c4cnc(CF)cn4)ccc3F)N=C(N)SC[C@H]12
InChIInChI=1S/C20H20F2N4O2S/c1-11-15-9-29-19(23)26-20(15,10-28-11)14-4-12(2-3-16(14)22)5-18(27)17-8-24-13(6-21)7-25-17/h2-4,7-8,11,15H,5-6,9-10H2,1H3,(H2,23,26)/t11-,15-,20-/m1/s1
InChIKeyDPAVBWCYOBZWLR-CVWILIBFSA-N
MW418.47 g/mol
LogP2.80
Rot. Bonds5

About 2-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-[5-(fluoromethyl)pyrazin-2-yl]ethanone

2-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-[5-(fluoromethyl)pyrazin-2-yl]ethanone (PubChem CID 160557601) has the molecular formula C20H20F2N4O2S and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-[5-(fluoromethyl)pyrazin-2-yl]ethanone.

Molecular Properties

Compound Name2-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-[5-(fluoromethyl)pyrazin-2-yl]ethanone
PubChem CID160557601
Molecular FormulaC20H20F2N4O2S
Molecular Weight418.47 g/mol
Exact Mass418.13
IUPAC Name2-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-[5-(fluoromethyl)pyrazin-2-yl]ethanone
SMILESC[C@H]1OC[C@]2(c3cc(CC(=O)c4cnc(CF)cn4)ccc3F)N=C(N)SC[C@H]12
InChIInChI=1S/C20H20F2N4O2S/c1-11-15-9-29-19(23)26-20(15,10-28-11)14-4-12(2-3-16(14)22)5-18(27)17-8-24-13(6-21)7-25-17/h2-4,7-8,11,15H,5-6,9-10H2,1H3,(H2,23,26)/t11-,15-,20-/m1/s1
InChIKeyDPAVBWCYOBZWLR-CVWILIBFSA-N
XLogP2.80
TPSA90.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-[5-(fluoromethyl)pyrazin-2-yl]ethanone with MolForge

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Related Compounds

2-[3-[(4aS,5S,7aS)-2-amino-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 147172597
2-[3-[(4aS,8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone
CID 59621290
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158152074
(4aS,5R,7aS)-7a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
CID 57415247
6-[2-[3-[(4aR,7S,8aS)-2-amino-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-8a-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 160721765
N-[3-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 76555705
6-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1H-pyridin-2-one
CID 57415615
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(cyclopropylmethoxy)pyrazin-2-yl]ethanone
CID 160733650
2-[3-[(8R)-6-amino-8-methyl-5-thia-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone
CID 158190731
(4aS,5R,7aS)-7a-[2-fluoro-5-(6-methoxy-2-pyridinyl)phenyl]-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
CID 57415614
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethanone;methane
CID 161326096
1-[5-(4-aminobut-2-ynoxy)-2-pyridinyl]-2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]ethanone
CID 148827557

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-[5-(fluoromethyl)pyrazin-2-yl]ethanone?
The IUPAC name of 2-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-[5-(fluoromethyl)pyrazin-2-yl]ethanone (CID 160557601) is 2-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-[5-(fluoromethyl)pyrazin-2-yl]ethanone.
What is the SMILES notation for 2-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-[5-(fluoromethyl)pyrazin-2-yl]ethanone?
The canonical SMILES for 2-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-[5-(fluoromethyl)pyrazin-2-yl]ethanone is C[C@H]1OC[C@]2(c3cc(CC(=O)c4cnc(CF)cn4)ccc3F)N=C(N)SC[C@H]12.
What is the InChIKey of 2-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-[5-(fluoromethyl)pyrazin-2-yl]ethanone?
The InChIKey is DPAVBWCYOBZWLR-CVWILIBFSA-N. The full InChI is InChI=1S/C20H20F2N4O2S/c1-11-15-9-29-19(23)26-20(15,10-28-11)14-4-12(2-3-16(14)22)5-18(27)17-8-24-13(6-21)7-25-17/h2-4,7-8,11,15H,5-6,9-10H2,1H3,(H2,23,26)/t11-,15-,20-/m1/s1.
What are the key properties of 2-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-[5-(fluoromethyl)pyrazin-2-yl]ethanone?
2-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-[5-(fluoromethyl)pyrazin-2-yl]ethanone has a molecular weight of 418.47 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4aS,5R,7aS)-2-amino-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-[5-(fluoromethyl)pyrazin-2-yl]ethanone is sourced from PubChem (CID 160557601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).