CID 134805040

C17H20FN3O3S — CID 134805040

IUPAC—
SMILESCN(C)[S+](=O)([O-])c1ccc2c(c1)OCCN(Cc1ccncc1F)C2
InChIInChI=1S/C17H20FN3O3S/c1-20(2)25(22,23)15-4-3-14-12-21(7-8-24-17(14)9-15)11-13-5-6-19-10-16(13)18/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKeyDEZJBNOEBXYUOZ-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.08
Rot. Bonds4

About CID 134805040

CID 134805040 (PubChem CID 134805040) has the molecular formula C17H20FN3O3S and a molecular weight of 365.43 g/mol.

Molecular Properties

Compound NameCID 134805040
PubChem CID134805040
Molecular FormulaC17H20FN3O3S
Molecular Weight365.43 g/mol
Exact Mass365.12
IUPAC Name—
SMILESCN(C)[S+](=O)([O-])c1ccc2c(c1)OCCN(Cc1ccncc1F)C2
InChIInChI=1S/C17H20FN3O3S/c1-20(2)25(22,23)15-4-3-14-12-21(7-8-24-17(14)9-15)11-13-5-6-19-10-16(13)18/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKeyDEZJBNOEBXYUOZ-UHFFFAOYSA-N
XLogP2.08
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 134805040?
The IUPAC name of CID 134805040 (CID 134805040) is not available.
What is the SMILES notation for CID 134805040?
The canonical SMILES for CID 134805040 is CN(C)[S+](=O)([O-])c1ccc2c(c1)OCCN(Cc1ccncc1F)C2.
What is the InChIKey of CID 134805040?
The InChIKey is DEZJBNOEBXYUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3S/c1-20(2)25(22,23)15-4-3-14-12-21(7-8-24-17(14)9-15)11-13-5-6-19-10-16(13)18/h3-6,9-10H,7-8,11-12H2,1-2H3.
What are the key properties of CID 134805040?
CID 134805040 has a molecular weight of 365.43 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134805040 is sourced from PubChem (CID 134805040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).