CID 134789926

C21H20FN5O2S — CID 134789926

IUPAC—
SMILESCc1ccc([S+](=O)([O-])c2nnn3c2nc(N2CCC(F)CC2)c2ccccc23)cc1
InChIInChI=1S/C21H20FN5O2S/c1-14-6-8-16(9-7-14)30(28,29)21-20-23-19(26-12-10-15(22)11-13-26)17-4-2-3-5-18(17)27(20)25-24-21/h2-9,15H,10-13H2,1H3
InChIKeyKNYCPBKMRFDKHI-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.57
Rot. Bonds3

About CID 134789926

CID 134789926 (PubChem CID 134789926) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 g/mol.

Molecular Properties

Compound NameCID 134789926
PubChem CID134789926
Molecular FormulaC21H20FN5O2S
Molecular Weight425.49 g/mol
Exact Mass425.13
IUPAC Name—
SMILESCc1ccc([S+](=O)([O-])c2nnn3c2nc(N2CCC(F)CC2)c2ccccc23)cc1
InChIInChI=1S/C21H20FN5O2S/c1-14-6-8-16(9-7-14)30(28,29)21-20-23-19(26-12-10-15(22)11-13-26)17-4-2-3-5-18(17)27(20)25-24-21/h2-9,15H,10-13H2,1H3
InChIKeyKNYCPBKMRFDKHI-UHFFFAOYSA-N
XLogP3.57
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 134789926?
The IUPAC name of CID 134789926 (CID 134789926) is not available.
What is the SMILES notation for CID 134789926?
The canonical SMILES for CID 134789926 is Cc1ccc([S+](=O)([O-])c2nnn3c2nc(N2CCC(F)CC2)c2ccccc23)cc1.
What is the InChIKey of CID 134789926?
The InChIKey is KNYCPBKMRFDKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2S/c1-14-6-8-16(9-7-14)30(28,29)21-20-23-19(26-12-10-15(22)11-13-26)17-4-2-3-5-18(17)27(20)25-24-21/h2-9,15H,10-13H2,1H3.
What are the key properties of CID 134789926?
CID 134789926 has a molecular weight of 425.49 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134789926 is sourced from PubChem (CID 134789926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).