Tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1-oxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate

C₁₈H₂₅FN₄O₃S — CID 145323244

About Tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1-oxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate

Tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1-oxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate (PubChem CID 145323244) has the molecular formula C₁₈H₂₅FN₄O₃S and a molecular weight of 396.49 g/mol. Its IUPAC name is tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1-oxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1-oxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate
• PubChem CID: 145323244
• Molecular Formula: C₁₈H₂₅FN₄O₃S
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.16
• IUPAC Name: tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1-oxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate
• SMILES: CN1C(NC(=O)OC(C)(C)C)=NC2(c3cc(N)ccc3F)CCCC2S1=O
• InChI: InChI=1S/C18H25FN4O3S/c1-17(2,3)26-16(24)21-15-22-18(12-10-11(20)7-8-13(12)19)9-5-6-14(18)27(25)23(15)4/h7-8,10,14H,5-6,9,20H2,1-4H3,(H,21,22,24)
• InChIKey: QPKINGVYNVXMLK-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 97.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	2.65
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 Tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1-oxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate?

The IUPAC name of Tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1-oxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate (CID 145323244) is tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1-oxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate.

What is the SMILES notation for Tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1-oxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate?

The canonical SMILES for Tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1-oxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate is CN1C(NC(=O)OC(C)(C)C)=NC2(c3cc(N)ccc3F)CCCC2S1=O.

What is the InChIKey of Tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1-oxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate?

The InChIKey is QPKINGVYNVXMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O3S/c1-17(2,3)26-16(24)21-15-22-18(12-10-11(20)7-8-13(12)19)9-5-6-14(18)27(25)23(15)4/h7-8,10,14H,5-6,9,20H2,1-4H3,(H,21,22,24).

What are the key properties of Tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1-oxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate?

Tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1-oxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate has a molecular weight of 396.49 g/mol, XLogP of 2.65, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1-oxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate is sourced from PubChem (CID 145323244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145323244 — identifiers, structure, computed properties (public domain)

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