(6S)-3-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-ethyl-1-[(4-fluorophenyl)methyl]piperidine-2,4-dione

C22H23FN4O3S — CID 91400489

About (6S)-3-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-ethyl-1-[(4-fluorophenyl)methyl]piperidine-2,4-dione

(6S)-3-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-ethyl-1-[(4-fluorophenyl)methyl]piperidine-2,4-dione (PubChem CID 91400489) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is (6S)-3-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-ethyl-1-[(4-fluorophenyl)methyl]piperidine-2,4-dione.

Molecular Properties

• Compound Name: (6S)-3-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-ethyl-1-[(4-fluorophenyl)methyl]piperidine-2,4-dione
• PubChem CID: 91400489
• Molecular Formula: C22H23FN4O3S
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.15
• IUPAC Name: (6S)-3-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-ethyl-1-[(4-fluorophenyl)methyl]piperidine-2,4-dione
• SMILES: C=S1(=O)N=C(C2C(=O)C[C@H](CC)N(Cc3ccc(F)cc3)C2=O)Nc2ccc(N)cc21
• InChI: InChI=1S/C22H23FN4O3S/c1-3-16-11-18(28)20(22(29)27(16)12-13-4-6-14(23)7-5-13)21-25-17-9-8-15(24)10-19(17)31(2,30)26-21/h4-10,16,20H,2-3,11-12,24H2,1H3,(H,25,26,30)/t16-,20?,31?/m0/s1
• InChIKey: NFRSPHQYYKRQSA-QICXZRFMSA-N
• XLogP: 2.62
• TPSA: 104.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-ethyl-1-[(4-fluorophenyl)methyl]piperidine-2,4-dione?

The IUPAC name of (6S)-3-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-ethyl-1-[(4-fluorophenyl)methyl]piperidine-2,4-dione (CID 91400489) is (6S)-3-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-ethyl-1-[(4-fluorophenyl)methyl]piperidine-2,4-dione.

What is the SMILES notation for (6S)-3-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-ethyl-1-[(4-fluorophenyl)methyl]piperidine-2,4-dione?

The canonical SMILES for (6S)-3-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-ethyl-1-[(4-fluorophenyl)methyl]piperidine-2,4-dione is C=S1(=O)N=C(C2C(=O)C[C@H](CC)N(Cc3ccc(F)cc3)C2=O)Nc2ccc(N)cc21.

What is the InChIKey of (6S)-3-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-ethyl-1-[(4-fluorophenyl)methyl]piperidine-2,4-dione?

The InChIKey is NFRSPHQYYKRQSA-QICXZRFMSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-3-16-11-18(28)20(22(29)27(16)12-13-4-6-14(23)7-5-13)21-25-17-9-8-15(24)10-19(17)31(2,30)26-21/h4-10,16,20H,2-3,11-12,24H2,1H3,(H,25,26,30)/t16-,20?,31?/m0/s1.

What are the key properties of (6S)-3-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-ethyl-1-[(4-fluorophenyl)methyl]piperidine-2,4-dione?

(6S)-3-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-ethyl-1-[(4-fluorophenyl)methyl]piperidine-2,4-dione has a molecular weight of 442.52 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-ethyl-1-[(4-fluorophenyl)methyl]piperidine-2,4-dione is sourced from PubChem (CID 91400489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).