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

C20H18F3N3O2S — CID 147172597

IUPAC2-[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
SMILESNC1=N[C@@]2(c3cc(CC(=O)c4ccc(F)cn4)ccc3F)CO[C@H](CF)[C@H]2CS1
InChIInChI=1S/C20H18F3N3O2S/c21-7-18-14-9-29-19(24)26-20(14,10-28-18)13-5-11(1-3-15(13)23)6-17(27)16-4-2-12(22)8-25-16/h1-5,8,14,18H,6-7,9-10H2,(H2,24,26)/t14-,18-,20-/m1/s1
InChIKeyBXZWSSDDHSCAIC-LXGCGDOSSA-N
MW421.44 g/mol
LogP3.03
Rot. Bonds5

About 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

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 (PubChem CID 147172597) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID147172597
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name2-[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
SMILESNC1=N[C@@]2(c3cc(CC(=O)c4ccc(F)cn4)ccc3F)CO[C@H](CF)[C@H]2CS1
InChIInChI=1S/C20H18F3N3O2S/c21-7-18-14-9-29-19(24)26-20(14,10-28-18)13-5-11(1-3-15(13)23)6-17(27)16-4-2-12(22)8-25-16/h1-5,8,14,18H,6-7,9-10H2,(H2,24,26)/t14-,18-,20-/m1/s1
InChIKeyBXZWSSDDHSCAIC-LXGCGDOSSA-N
XLogP3.03
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
N-[3-[(4aS,5S,7aR)-2-amino-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 123826070
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
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
2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158527732
N-[3-(2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 57475760
2-[3-[(2S,5R)-6-amino-5-fluoro-2,5-bis(fluoromethyl)-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 162098531
N-[3-(2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 67279489
5-(fluoromethyl)-8a-[2-fluoro-5-(methylamino)phenyl]-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine
CID 143834654
2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 58189454
2-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-(1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 162226188

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC1=N[C@@]2(c3cc(CC(=O)c4ccc(F)cn4)ccc3F)CO[C@H](CF)[C@H]2CS1.
What is the InChIKey of 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?
The InChIKey is BXZWSSDDHSCAIC-LXGCGDOSSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c21-7-18-14-9-29-19(24)26-20(14,10-28-18)13-5-11(1-3-15(13)23)6-17(27)16-4-2-12(22)8-25-16/h1-5,8,14,18H,6-7,9-10H2,(H2,24,26)/t14-,18-,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 421.44 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147172597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).