1-[2-amino-7a-[3-(2-fluoro-3-pyridinyl)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-6-yl]ethanone

C19H19FN4OS — CID 70259770

IUPAC1-[2-amino-7a-[3-(2-fluoro-3-pyridinyl)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-6-yl]ethanone
SMILESCC(=O)N1CC2CSC(N)=NC2(c2cccc(-c3cccnc3F)c2)C1
InChIInChI=1S/C19H19FN4OS/c1-12(25)24-9-15-10-26-18(21)23-19(15,11-24)14-5-2-4-13(8-14)16-6-3-7-22-17(16)20/h2-8,15H,9-11H2,1H3,(H2,21,23)
InChIKeyNAXKLYPZOXJUNL-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.62
Rot. Bonds2

About 1-[2-amino-7a-[3-(2-fluoro-3-pyridinyl)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-6-yl]ethanone

1-[2-amino-7a-[3-(2-fluoro-3-pyridinyl)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-6-yl]ethanone (PubChem CID 70259770) has the molecular formula C19H19FN4OS and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[2-amino-7a-[3-(2-fluoro-3-pyridinyl)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-amino-7a-[3-(2-fluoro-3-pyridinyl)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-6-yl]ethanone
PubChem CID70259770
Molecular FormulaC19H19FN4OS
Molecular Weight370.45 g/mol
Exact Mass370.13
IUPAC Name1-[2-amino-7a-[3-(2-fluoro-3-pyridinyl)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-6-yl]ethanone
SMILESCC(=O)N1CC2CSC(N)=NC2(c2cccc(-c3cccnc3F)c2)C1
InChIInChI=1S/C19H19FN4OS/c1-12(25)24-9-15-10-26-18(21)23-19(15,11-24)14-5-2-4-13(8-14)16-6-3-7-22-17(16)20/h2-8,15H,9-11H2,1H3,(H2,21,23)
InChIKeyNAXKLYPZOXJUNL-UHFFFAOYSA-N
XLogP2.62
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[2-amino-7a-[3-(2-fluoro-3-pyridinyl)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-6-yl]ethanone with MolForge

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Related Compounds

US10246429, Example 107
CID 126524148
N-(4-isopropylphenyl)-2-((2-oxo-1-(pyridin-3-ylmethyl)-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
CID 16032798
3-(3,5-Dimethylphenyl)-2-pyridin-2-yl-1,3-thiazolidin-4-one
CID 4248964
2-(4-(4-Ethylphenyl)pyridin-3-yl)-3-isobutylthiazolidin-4-one
CID 10246646
3-Isobutyl-2-(4-p-tolylpyridin-3-yl)thiazolidin-4-one
CID 10404129
3-Isobutyl-2-(3-(4-vinylphenyl)pyridin-4-yl)thiazolidin-4-one
CID 10404882
3-Isobutyl-2-(4-(4-vinylphenyl)pyridin-3-yl)thiazolidin-4-one
CID 10427267
(R)-3-isobutyl-2-(4-p-tolylpyridin-3-yl)thiazolidin-4-one
CID 16659193
3-Isobutyl-2-(3-p-tolylpyridin-4-yl)thiazolidin-4-one
CID 44430928
7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-3-pyridin-3-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118010226
US10246429, Example 126
CID 126524406
US10246429, Example 127
CID 126524416

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-7a-[3-(2-fluoro-3-pyridinyl)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-6-yl]ethanone?
The IUPAC name of 1-[2-amino-7a-[3-(2-fluoro-3-pyridinyl)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-6-yl]ethanone (CID 70259770) is 1-[2-amino-7a-[3-(2-fluoro-3-pyridinyl)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-6-yl]ethanone.
What is the SMILES notation for 1-[2-amino-7a-[3-(2-fluoro-3-pyridinyl)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-6-yl]ethanone?
The canonical SMILES for 1-[2-amino-7a-[3-(2-fluoro-3-pyridinyl)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-6-yl]ethanone is CC(=O)N1CC2CSC(N)=NC2(c2cccc(-c3cccnc3F)c2)C1.
What is the InChIKey of 1-[2-amino-7a-[3-(2-fluoro-3-pyridinyl)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-6-yl]ethanone?
The InChIKey is NAXKLYPZOXJUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4OS/c1-12(25)24-9-15-10-26-18(21)23-19(15,11-24)14-5-2-4-13(8-14)16-6-3-7-22-17(16)20/h2-8,15H,9-11H2,1H3,(H2,21,23).
What are the key properties of 1-[2-amino-7a-[3-(2-fluoro-3-pyridinyl)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-6-yl]ethanone?
1-[2-amino-7a-[3-(2-fluoro-3-pyridinyl)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-6-yl]ethanone has a molecular weight of 370.45 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-7a-[3-(2-fluoro-3-pyridinyl)phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-6-yl]ethanone is sourced from PubChem (CID 70259770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).