CID 134788373

C17H25N3O3S — CID 134788373

IUPAC—
SMILESO=[S+]1([O-])NC2(CCN(CC3CCCCC3)C2)COc2ccncc21
InChIInChI=1S/C17H25N3O3S/c21-24(22)16-10-18-8-6-15(16)23-13-17(19-24)7-9-20(12-17)11-14-4-2-1-3-5-14/h6,8,10,14H,1-5,7,9,11-13H2,(H-,19,21,22)
InChIKeyIPIJIXDZIBTKOS-UHFFFAOYSA-N
MW351.47 g/mol
LogP1.99
Rot. Bonds2

About CID 134788373

CID 134788373 (PubChem CID 134788373) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol.

Molecular Properties

Compound NameCID 134788373
PubChem CID134788373
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name—
SMILESO=[S+]1([O-])NC2(CCN(CC3CCCCC3)C2)COc2ccncc21
InChIInChI=1S/C17H25N3O3S/c21-24(22)16-10-18-8-6-15(16)23-13-17(19-24)7-9-20(12-17)11-14-4-2-1-3-5-14/h6,8,10,14H,1-5,7,9,11-13H2,(H-,19,21,22)
InChIKeyIPIJIXDZIBTKOS-UHFFFAOYSA-N
XLogP1.99
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.99
H-Bond Donors ≤ 51
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 134788373?
The IUPAC name of CID 134788373 (CID 134788373) is not available.
What is the SMILES notation for CID 134788373?
The canonical SMILES for CID 134788373 is O=[S+]1([O-])NC2(CCN(CC3CCCCC3)C2)COc2ccncc21.
What is the InChIKey of CID 134788373?
The InChIKey is IPIJIXDZIBTKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c21-24(22)16-10-18-8-6-15(16)23-13-17(19-24)7-9-20(12-17)11-14-4-2-1-3-5-14/h6,8,10,14H,1-5,7,9,11-13H2,(H-,19,21,22).
What are the key properties of CID 134788373?
CID 134788373 has a molecular weight of 351.47 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134788373 is sourced from PubChem (CID 134788373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).