[7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid

C19H26FN3O3S — CID 67278717

About [7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid

[7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid (PubChem CID 67278717) has the molecular formula C19H26FN3O3S and a molecular weight of 395.50 g/mol. Its IUPAC name is [7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
• PubChem CID: 67278717
• Molecular Formula: C19H26FN3O3S
• Molecular Weight: 395.50 g/mol
• Exact Mass: 395.17
• IUPAC Name: [7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
• SMILES: COC1CCC2(c3cc(N)ccc3F)N=C(N(C(=O)O)C(C)(C)C)SCC12
• InChI: InChI=1S/C19H26FN3O3S/c1-18(2,3)23(17(24)25)16-22-19(12-9-11(21)5-6-14(12)20)8-7-15(26-4)13(19)10-27-16/h5-6,9,13,15H,7-8,10,21H2,1-4H3,(H,24,25)
• InChIKey: RLTKEXAKCGCPQT-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 88.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.50
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?

The IUPAC name of [7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid (CID 67278717) is [7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid.

What is the SMILES notation for [7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?

The canonical SMILES for [7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid is COC1CCC2(c3cc(N)ccc3F)N=C(N(C(=O)O)C(C)(C)C)SCC12.

What is the InChIKey of [7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?

The InChIKey is RLTKEXAKCGCPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O3S/c1-18(2,3)23(17(24)25)16-22-19(12-9-11(21)5-6-14(12)20)8-7-15(26-4)13(19)10-27-16/h5-6,9,13,15H,7-8,10,21H2,1-4H3,(H,24,25).

What are the key properties of [7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?

[7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid has a molecular weight of 395.50 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [7a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 67278717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).