CID 134792714

C26H27N5O3S — CID 134792714

IUPAC—
SMILESCn1ncc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cc(-c3ccc([S+](C)(=O)[O-])cc3)nc21
InChIInChI=1S/C26H27N5O3S/c1-29-25-23(17-27-29)22(16-24(28-25)20-8-10-21(11-9-20)35(2,33)34)26(32)31-14-12-30(13-15-31)18-19-6-4-3-5-7-19/h3-11,16-17H,12-15,18H2,1-2H3
InChIKeyXYZZRQJOVBUEBV-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.21
Rot. Bonds5

About CID 134792714

CID 134792714 (PubChem CID 134792714) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol.

Molecular Properties

Compound NameCID 134792714
PubChem CID134792714
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name—
SMILESCn1ncc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cc(-c3ccc([S+](C)(=O)[O-])cc3)nc21
InChIInChI=1S/C26H27N5O3S/c1-29-25-23(17-27-29)22(16-24(28-25)20-8-10-21(11-9-20)35(2,33)34)26(32)31-14-12-30(13-15-31)18-19-6-4-3-5-7-19/h3-11,16-17H,12-15,18H2,1-2H3
InChIKeyXYZZRQJOVBUEBV-UHFFFAOYSA-N
XLogP3.21
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 134792714 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 134792714?
The IUPAC name of CID 134792714 (CID 134792714) is not available.
What is the SMILES notation for CID 134792714?
The canonical SMILES for CID 134792714 is Cn1ncc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cc(-c3ccc([S+](C)(=O)[O-])cc3)nc21.
What is the InChIKey of CID 134792714?
The InChIKey is XYZZRQJOVBUEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-29-25-23(17-27-29)22(16-24(28-25)20-8-10-21(11-9-20)35(2,33)34)26(32)31-14-12-30(13-15-31)18-19-6-4-3-5-7-19/h3-11,16-17H,12-15,18H2,1-2H3.
What are the key properties of CID 134792714?
CID 134792714 has a molecular weight of 489.60 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134792714 is sourced from PubChem (CID 134792714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).