2-benzamido-7a-(5-fluoro-2-pyridinyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid

C19H19FN4O3S — CID 118306242

IUPAC2-benzamido-7a-(5-fluoro-2-pyridinyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid
SMILESO=C(NC1NC2(c3ccc(F)cn3)CN(C(=O)O)CC2CS1)c1ccccc1
InChIInChI=1S/C19H19FN4O3S/c20-14-6-7-15(21-8-14)19-11-24(18(26)27)9-13(19)10-28-17(23-19)22-16(25)12-4-2-1-3-5-12/h1-8,13,17,23H,9-11H2,(H,22,25)(H,26,27)
InChIKeyZDYXPJFMKREYAV-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.08
Rot. Bonds3

About 2-benzamido-7a-(5-fluoro-2-pyridinyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid

2-benzamido-7a-(5-fluoro-2-pyridinyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid (PubChem CID 118306242) has the molecular formula C19H19FN4O3S and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-benzamido-7a-(5-fluoro-2-pyridinyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid.

Molecular Properties

Compound Name2-benzamido-7a-(5-fluoro-2-pyridinyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid
PubChem CID118306242
Molecular FormulaC19H19FN4O3S
Molecular Weight402.45 g/mol
Exact Mass402.12
IUPAC Name2-benzamido-7a-(5-fluoro-2-pyridinyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid
SMILESO=C(NC1NC2(c3ccc(F)cn3)CN(C(=O)O)CC2CS1)c1ccccc1
InChIInChI=1S/C19H19FN4O3S/c20-14-6-7-15(21-8-14)19-11-24(18(26)27)9-13(19)10-28-17(23-19)22-16(25)12-4-2-1-3-5-12/h1-8,13,17,23H,9-11H2,(H,22,25)(H,26,27)
InChIKeyZDYXPJFMKREYAV-UHFFFAOYSA-N
XLogP2.08
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-benzamido-7a-(5-fluoro-2-pyridinyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid 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

N-[7a-(5-amino-2-fluorophenyl)-6-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
CID 90402014
benzyl 2-benzamido-7a-(1,3-thiazol-5-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate
CID 90265858
benzyl 2-benzamido-7a-(5-bromo-2-fluorophenyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate
CID 90402012
N-[(4aR,7aS)-6-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-7a-phenyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
CID 90265945
(4aR,7aR)-2-benzamido-4-tert-butyl-7a-(5-fluoro-2-pyridinyl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid
CID 118306246
N-[(4aR,7aR)-7a-(5-fluoro-2-pyridinyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
CID 90121147
6-(5-fluoropyrimidin-2-yl)-7a-pyridin-2-yl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine
CID 118306347
tert-butyl 6a-(5-fluoro-2-pyridinyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate
CID 90121157
N-[(3R,4S)-4-fluoro-1-(4-fluorobenzoyl)pyrrolidin-3-yl]benzamide
CID 175918447
N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-[cyclopropyl(difluoro)methyl]-1,2,4,4a,5,7-hexahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 122484516
(4aR)-7a-(3-aminophenyl)-2-benzamido-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid
CID 90402006
N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(5-fluorothiophen-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
CID 86762234

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-7a-(5-fluoro-2-pyridinyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid?
The IUPAC name of 2-benzamido-7a-(5-fluoro-2-pyridinyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid (CID 118306242) is 2-benzamido-7a-(5-fluoro-2-pyridinyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid.
What is the SMILES notation for 2-benzamido-7a-(5-fluoro-2-pyridinyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid?
The canonical SMILES for 2-benzamido-7a-(5-fluoro-2-pyridinyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid is O=C(NC1NC2(c3ccc(F)cn3)CN(C(=O)O)CC2CS1)c1ccccc1.
What is the InChIKey of 2-benzamido-7a-(5-fluoro-2-pyridinyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid?
The InChIKey is ZDYXPJFMKREYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3S/c20-14-6-7-15(21-8-14)19-11-24(18(26)27)9-13(19)10-28-17(23-19)22-16(25)12-4-2-1-3-5-12/h1-8,13,17,23H,9-11H2,(H,22,25)(H,26,27).
What are the key properties of 2-benzamido-7a-(5-fluoro-2-pyridinyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid?
2-benzamido-7a-(5-fluoro-2-pyridinyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid has a molecular weight of 402.45 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-7a-(5-fluoro-2-pyridinyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid is sourced from PubChem (CID 118306242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).