CID 134793474

C18H22N4O2S — CID 134793474

IUPAC—
SMILESO=[S+]1([O-])NC2(CCN(Cc3ccncc3)CC2)CNc2ccccc21
InChIInChI=1S/C18H22N4O2S/c23-25(24)17-4-2-1-3-16(17)20-14-18(21-25)7-11-22(12-8-18)13-15-5-9-19-10-6-15/h1-6,9-10,20H,7-8,11-14H2,(H-,21,23,24)
InChIKeyOQYVSWWLAWGWGI-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.04
Rot. Bonds2

About CID 134793474

CID 134793474 (PubChem CID 134793474) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol.

Molecular Properties

Compound NameCID 134793474
PubChem CID134793474
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name—
SMILESO=[S+]1([O-])NC2(CCN(Cc3ccncc3)CC2)CNc2ccccc21
InChIInChI=1S/C18H22N4O2S/c23-25(24)17-4-2-1-3-16(17)20-14-18(21-25)7-11-22(12-8-18)13-15-5-9-19-10-6-15/h1-6,9-10,20H,7-8,11-14H2,(H-,21,23,24)
InChIKeyOQYVSWWLAWGWGI-UHFFFAOYSA-N
XLogP2.04
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.04
H-Bond Donors ≤ 52
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 134793474?
The IUPAC name of CID 134793474 (CID 134793474) is not available.
What is the SMILES notation for CID 134793474?
The canonical SMILES for CID 134793474 is O=[S+]1([O-])NC2(CCN(Cc3ccncc3)CC2)CNc2ccccc21.
What is the InChIKey of CID 134793474?
The InChIKey is OQYVSWWLAWGWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c23-25(24)17-4-2-1-3-16(17)20-14-18(21-25)7-11-22(12-8-18)13-15-5-9-19-10-6-15/h1-6,9-10,20H,7-8,11-14H2,(H-,21,23,24).
What are the key properties of CID 134793474?
CID 134793474 has a molecular weight of 358.47 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134793474 is sourced from PubChem (CID 134793474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).