N-[(4aR,7aR)-1-(5-acetamido-2-fluorophenyl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-1-ium-2-yl]benzamide

C21H22FN4O2S+ — CID 140806562

IUPACN-[(4aR,7aR)-1-(5-acetamido-2-fluorophenyl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-1-ium-2-yl]benzamide
SMILESCC(=O)Nc1ccc(F)c([N+]2=C(NC(=O)c3ccccc3)SC[C@@H]3CNC[C@@H]32)c1
InChIInChI=1S/C21H21FN4O2S/c1-13(27)24-16-7-8-17(22)18(9-16)26-19-11-23-10-15(19)12-29-21(26)25-20(28)14-5-3-2-4-6-14/h2-9,15,19,23H,10-12H2,1H3,(H,24,27)/p+1/t15-,19-/m0/s1
InChIKeyGGLXDVAPHVDWIA-KXBFYZLASA-O
MW413.50 g/mol
LogP2.55
Rot. Bonds3

About N-[(4aR,7aR)-1-(5-acetamido-2-fluorophenyl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-1-ium-2-yl]benzamide

N-[(4aR,7aR)-1-(5-acetamido-2-fluorophenyl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-1-ium-2-yl]benzamide (PubChem CID 140806562) has the molecular formula C21H22FN4O2S+ and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[(4aR,7aR)-1-(5-acetamido-2-fluorophenyl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-1-ium-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4aR,7aR)-1-(5-acetamido-2-fluorophenyl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-1-ium-2-yl]benzamide
PubChem CID140806562
Molecular FormulaC21H22FN4O2S+
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-[(4aR,7aR)-1-(5-acetamido-2-fluorophenyl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-1-ium-2-yl]benzamide
SMILESCC(=O)Nc1ccc(F)c([N+]2=C(NC(=O)c3ccccc3)SC[C@@H]3CNC[C@@H]32)c1
InChIInChI=1S/C21H21FN4O2S/c1-13(27)24-16-7-8-17(22)18(9-16)26-19-11-23-10-15(19)12-29-21(26)25-20(28)14-5-3-2-4-6-14/h2-9,15,19,23H,10-12H2,1H3,(H,24,27)/p+1/t15-,19-/m0/s1
InChIKeyGGLXDVAPHVDWIA-KXBFYZLASA-O
XLogP2.55
TPSA73.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,7aR)-1-(5-acetamido-2-fluorophenyl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-1-ium-2-yl]benzamide?
The IUPAC name of N-[(4aR,7aR)-1-(5-acetamido-2-fluorophenyl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-1-ium-2-yl]benzamide (CID 140806562) is N-[(4aR,7aR)-1-(5-acetamido-2-fluorophenyl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-1-ium-2-yl]benzamide.
What is the SMILES notation for N-[(4aR,7aR)-1-(5-acetamido-2-fluorophenyl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-1-ium-2-yl]benzamide?
The canonical SMILES for N-[(4aR,7aR)-1-(5-acetamido-2-fluorophenyl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-1-ium-2-yl]benzamide is CC(=O)Nc1ccc(F)c([N+]2=C(NC(=O)c3ccccc3)SC[C@@H]3CNC[C@@H]32)c1.
What is the InChIKey of N-[(4aR,7aR)-1-(5-acetamido-2-fluorophenyl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-1-ium-2-yl]benzamide?
The InChIKey is GGLXDVAPHVDWIA-KXBFYZLASA-O. The full InChI is InChI=1S/C21H21FN4O2S/c1-13(27)24-16-7-8-17(22)18(9-16)26-19-11-23-10-15(19)12-29-21(26)25-20(28)14-5-3-2-4-6-14/h2-9,15,19,23H,10-12H2,1H3,(H,24,27)/p+1/t15-,19-/m0/s1.
What are the key properties of N-[(4aR,7aR)-1-(5-acetamido-2-fluorophenyl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-1-ium-2-yl]benzamide?
N-[(4aR,7aR)-1-(5-acetamido-2-fluorophenyl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-1-ium-2-yl]benzamide has a molecular weight of 413.50 g/mol, XLogP of 2.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,7aR)-1-(5-acetamido-2-fluorophenyl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-1-ium-2-yl]benzamide is sourced from PubChem (CID 140806562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).