(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

C23H25FN4O3S — CID 118306246

IUPAC(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
SMILESCC(C)(C)C1SC(NC(=O)c2ccccc2)=N[C@@]2(c3ccc(F)cn3)CN(C(=O)O)C[C@@H]12
InChIInChI=1S/C23H25FN4O3S/c1-22(2,3)18-16-12-28(21(30)31)13-23(16,17-10-9-15(24)11-25-17)27-20(32-18)26-19(29)14-7-5-4-6-8-14/h4-11,16,18H,12-13H2,1-3H3,(H,30,31)(H,26,27,29)/t16-,18?,23-/m0/s1
InChIKeyVNNZYUUDTMUOOT-RAEDPMGTSA-N
MW456.54 g/mol
LogP3.97
Rot. Bonds2

About (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

(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 (PubChem CID 118306246) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118306246
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC Name(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
SMILESCC(C)(C)C1SC(NC(=O)c2ccccc2)=N[C@@]2(c3ccc(F)cn3)CN(C(=O)O)C[C@@H]12
InChIInChI=1S/C23H25FN4O3S/c1-22(2,3)18-16-12-28(21(30)31)13-23(16,17-10-9-15(24)11-25-17)27-20(32-18)26-19(29)14-7-5-4-6-8-14/h4-11,16,18H,12-13H2,1-3H3,(H,30,31)(H,26,27,29)/t16-,18?,23-/m0/s1
InChIKeyVNNZYUUDTMUOOT-RAEDPMGTSA-N
XLogP3.97
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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
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
N-[6-(5-fluoropyrimidin-2-yl)-7a-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
CID 90121162
(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
N-[(4aR,7aS)-6-carbamimidoyl-7a-(2,5-difluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
CID 90068826
tert-butyl (4aR,7aR)-2-benzamido-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate
CID 86762224
N-[8a-(2,4-difluorophenyl)-4-methyl-6-phenyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 123560663
(3S,4R)-3-(tert-butylamino)-4-(5-fluoro-2-pyridinyl)pyrrolidine-1-carboxylic acid
CID 67232774
N-[3-[(4aR)-2-benzamido-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide
CID 90401987
N-[3-[2-benzamido-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-3,5-difluoropyridine-2-carboxamide
CID 123504750
N-[(4aS,5S,7aR)-5-(1,1-difluoroethyl)-7a-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 135189062

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)C1SC(NC(=O)c2ccccc2)=N[C@@]2(c3ccc(F)cn3)CN(C(=O)O)C[C@@H]12.
What is the InChIKey of (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?
The InChIKey is VNNZYUUDTMUOOT-RAEDPMGTSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-22(2,3)18-16-12-28(21(30)31)13-23(16,17-10-9-15(24)11-25-17)27-20(32-18)26-19(29)14-7-5-4-6-8-14/h4-11,16,18H,12-13H2,1-3H3,(H,30,31)(H,26,27,29)/t16-,18?,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 456.54 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118306246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).