CID 134808579

C15H16F3N5O2S — CID 134808579

IUPAC—
SMILESC[S+](=O)([O-])N1CCNc2cnc(Nc3cccc(C(F)(F)F)c3)nc2C1
InChIInChI=1S/C15H16F3N5O2S/c1-26(24,25)23-6-5-19-12-8-20-14(22-13(12)9-23)21-11-4-2-3-10(7-11)15(16,17)18/h2-4,7-8,19H,5-6,9H2,1H3,(H-,20,21,22,24,25)
InChIKeyBGYKWEQUHZBZNG-UHFFFAOYSA-N
MW387.39 g/mol
LogP2.64
Rot. Bonds3

About CID 134808579

CID 134808579 (PubChem CID 134808579) has the molecular formula C15H16F3N5O2S and a molecular weight of 387.39 g/mol.

Molecular Properties

Compound NameCID 134808579
PubChem CID134808579
Molecular FormulaC15H16F3N5O2S
Molecular Weight387.39 g/mol
Exact Mass387.10
IUPAC Name—
SMILESC[S+](=O)([O-])N1CCNc2cnc(Nc3cccc(C(F)(F)F)c3)nc2C1
InChIInChI=1S/C15H16F3N5O2S/c1-26(24,25)23-6-5-19-12-8-20-14(22-13(12)9-23)21-11-4-2-3-10(7-11)15(16,17)18/h2-4,7-8,19H,5-6,9H2,1H3,(H-,20,21,22,24,25)
InChIKeyBGYKWEQUHZBZNG-UHFFFAOYSA-N
XLogP2.64
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134808579?
The IUPAC name of CID 134808579 (CID 134808579) is not available.
What is the SMILES notation for CID 134808579?
The canonical SMILES for CID 134808579 is C[S+](=O)([O-])N1CCNc2cnc(Nc3cccc(C(F)(F)F)c3)nc2C1.
What is the InChIKey of CID 134808579?
The InChIKey is BGYKWEQUHZBZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O2S/c1-26(24,25)23-6-5-19-12-8-20-14(22-13(12)9-23)21-11-4-2-3-10(7-11)15(16,17)18/h2-4,7-8,19H,5-6,9H2,1H3,(H-,20,21,22,24,25).
What are the key properties of CID 134808579?
CID 134808579 has a molecular weight of 387.39 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134808579 is sourced from PubChem (CID 134808579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).