CID 3404071

C26H22N4O2S2 — CID 3404071

IUPAC—
SMILESCN1CC(c2ccccn2)C2(SC(=S)N(Cc3ccccc3)C2=O)C12C(=O)Nc1ccccc12
InChIInChI=1S/C26H22N4O2S2/c1-29-16-19(20-12-7-8-14-27-20)26(25(29)18-11-5-6-13-21(18)28-22(25)31)23(32)30(24(33)34-26)15-17-9-3-2-4-10-17/h2-14,19H,15-16H2,1H3,(H,28,31)
InChIKeyUKKCOOAIIPKUHB-UHFFFAOYSA-N
MW486.62 g/mol
LogP3.76
Rot. Bonds3

About CID 3404071

CID 3404071 (PubChem CID 3404071) has the molecular formula C26H22N4O2S2 and a molecular weight of 486.62 g/mol.

Molecular Properties

Compound NameCID 3404071
PubChem CID3404071
Molecular FormulaC26H22N4O2S2
Molecular Weight486.62 g/mol
Exact Mass486.12
IUPAC Name—
SMILESCN1CC(c2ccccn2)C2(SC(=S)N(Cc3ccccc3)C2=O)C12C(=O)Nc1ccccc12
InChIInChI=1S/C26H22N4O2S2/c1-29-16-19(20-12-7-8-14-27-20)26(25(29)18-11-5-6-13-21(18)28-22(25)31)23(32)30(24(33)34-26)15-17-9-3-2-4-10-17/h2-14,19H,15-16H2,1H3,(H,28,31)
InChIKeyUKKCOOAIIPKUHB-UHFFFAOYSA-N
XLogP3.76
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze CID 3404071 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 3404071?
The IUPAC name of CID 3404071 (CID 3404071) is not available.
What is the SMILES notation for CID 3404071?
The canonical SMILES for CID 3404071 is CN1CC(c2ccccn2)C2(SC(=S)N(Cc3ccccc3)C2=O)C12C(=O)Nc1ccccc12.
What is the InChIKey of CID 3404071?
The InChIKey is UKKCOOAIIPKUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S2/c1-29-16-19(20-12-7-8-14-27-20)26(25(29)18-11-5-6-13-21(18)28-22(25)31)23(32)30(24(33)34-26)15-17-9-3-2-4-10-17/h2-14,19H,15-16H2,1H3,(H,28,31).
What are the key properties of CID 3404071?
CID 3404071 has a molecular weight of 486.62 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 3404071 is sourced from PubChem (CID 3404071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).