CID 134796995

C17H22N4O2S — CID 134796995

IUPAC—
SMILESC[S+](=O)([O-])NC1CCCN(Cc2ccc(-c3cncnc3)cc2)C1
InChIInChI=1S/C17H22N4O2S/c1-24(22,23)20-17-3-2-8-21(12-17)11-14-4-6-15(7-5-14)16-9-18-13-19-10-16/h4-7,9-10,13,17H,2-3,8,11-12H2,1H3,(H-,20,22,23)
InChIKeyGLKSTTAGINRJMR-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.87
Rot. Bonds5

About CID 134796995

CID 134796995 (PubChem CID 134796995) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol.

Molecular Properties

Compound NameCID 134796995
PubChem CID134796995
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name—
SMILESC[S+](=O)([O-])NC1CCCN(Cc2ccc(-c3cncnc3)cc2)C1
InChIInChI=1S/C17H22N4O2S/c1-24(22,23)20-17-3-2-8-21(12-17)11-14-4-6-15(7-5-14)16-9-18-13-19-10-16/h4-7,9-10,13,17H,2-3,8,11-12H2,1H3,(H-,20,22,23)
InChIKeyGLKSTTAGINRJMR-UHFFFAOYSA-N
XLogP1.87
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.87
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 134796995?
The IUPAC name of CID 134796995 (CID 134796995) is not available.
What is the SMILES notation for CID 134796995?
The canonical SMILES for CID 134796995 is C[S+](=O)([O-])NC1CCCN(Cc2ccc(-c3cncnc3)cc2)C1.
What is the InChIKey of CID 134796995?
The InChIKey is GLKSTTAGINRJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-24(22,23)20-17-3-2-8-21(12-17)11-14-4-6-15(7-5-14)16-9-18-13-19-10-16/h4-7,9-10,13,17H,2-3,8,11-12H2,1H3,(H-,20,22,23).
What are the key properties of CID 134796995?
CID 134796995 has a molecular weight of 346.46 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134796995 is sourced from PubChem (CID 134796995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).