CID 162317828

C25H26N6O3S — CID 162317828

IUPAC—
SMILESCN(C)CCOc1ccc(-c2cnc3c(-c4ccc([SH+](N)=O)c5ccccc45)cnn3c2)cn1.[OH-]
InChIInChI=1S/C25H24N6O2S.H2O/c1-30(2)11-12-33-24-10-7-17(13-27-24)18-14-28-25-22(15-29-31(25)16-18)20-8-9-23(34(26)32)21-6-4-3-5-19(20)21;/h3-10,13-16H,11-12H2,1-2H3,(H2,26,32);1H2
InChIKeyTZCXYSSZAHPBRI-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.30
Rot. Bonds7

About CID 162317828

CID 162317828 (PubChem CID 162317828) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol.

Molecular Properties

Compound NameCID 162317828
PubChem CID162317828
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC Name—
SMILESCN(C)CCOc1ccc(-c2cnc3c(-c4ccc([SH+](N)=O)c5ccccc45)cnn3c2)cn1.[OH-]
InChIInChI=1S/C25H24N6O2S.H2O/c1-30(2)11-12-33-24-10-7-17(13-27-24)18-14-28-25-22(15-29-31(25)16-18)20-8-9-23(34(26)32)21-6-4-3-5-19(20)21;/h3-10,13-16H,11-12H2,1-2H3,(H2,26,32);1H2
InChIKeyTZCXYSSZAHPBRI-UHFFFAOYSA-N
XLogP3.30
TPSA128.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 162317828 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 162317828?
The IUPAC name of CID 162317828 (CID 162317828) is not available.
What is the SMILES notation for CID 162317828?
The canonical SMILES for CID 162317828 is CN(C)CCOc1ccc(-c2cnc3c(-c4ccc([SH+](N)=O)c5ccccc45)cnn3c2)cn1.[OH-].
What is the InChIKey of CID 162317828?
The InChIKey is TZCXYSSZAHPBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2S.H2O/c1-30(2)11-12-33-24-10-7-17(13-27-24)18-14-28-25-22(15-29-31(25)16-18)20-8-9-23(34(26)32)21-6-4-3-5-19(20)21;/h3-10,13-16H,11-12H2,1-2H3,(H2,26,32);1H2.
What are the key properties of CID 162317828?
CID 162317828 has a molecular weight of 490.59 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162317828 is sourced from PubChem (CID 162317828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).