CID 134788160

C₁₈H₁₉F₂N₃O₃S — CID 134788160

About CID 134788160

CID 134788160 (PubChem CID 134788160) has the molecular formula C₁₈H₁₉F₂N₃O₃S and a molecular weight of 395.43 g/mol.

Molecular Properties

• Compound Name: CID 134788160
• PubChem CID: 134788160
• Molecular Formula: C₁₈H₁₉F₂N₃O₃S
• Molecular Weight: 395.43 g/mol
• Exact Mass: 395.11
• IUPAC Name: —
• SMILES: O=[S+]1([O-])NCC2(CCCN(Cc3c(F)cccc3F)C2)Oc2ncccc21
• InChI: InChI=1S/C18H19F2N3O3S/c19-14-4-1-5-15(20)13(14)10-23-9-3-7-18(12-23)11-22-27(24,25)16-6-2-8-21-17(16)26-18/h1-2,4-6,8H,3,7,9-12H2,(H-,22,24,25)
• InChIKey: KBMRWGAHAHMIOM-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.43
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 134788160?

The IUPAC name of CID 134788160 (CID 134788160) is not available.

What is the SMILES notation for CID 134788160?

The canonical SMILES for CID 134788160 is O=[S+]1([O-])NCC2(CCCN(Cc3c(F)cccc3F)C2)Oc2ncccc21.

What is the InChIKey of CID 134788160?

The InChIKey is KBMRWGAHAHMIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O3S/c19-14-4-1-5-15(20)13(14)10-23-9-3-7-18(12-23)11-22-27(24,25)16-6-2-8-21-17(16)26-18/h1-2,4-6,8H,3,7,9-12H2,(H-,22,24,25).

What are the key properties of CID 134788160?

CID 134788160 has a molecular weight of 395.43 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 134788160 is sourced from PubChem (CID 134788160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134788160 — identifiers, structure, computed properties (public domain)

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