CID 160520769

C21H26BN4OS — CID 160520769

IUPAC—
SMILESCC.CNc1cnc2cc(CC(=O)Cc3ccc(SC)cc3)c(C)nc2n1.[B]
InChIInChI=1S/C19H20N4OS.C2H6.B/c1-12-14(10-17-19(22-12)23-18(20-2)11-21-17)9-15(24)8-13-4-6-16(25-3)7-5-13;1-2;/h4-7,10-11H,8-9H2,1-3H3,(H,20,22,23);1-2H3;
InChIKeyOCMOZMRGZFRZET-UHFFFAOYSA-N
MW393.35 g/mol
LogP4.10
Rot. Bonds6

About CID 160520769

CID 160520769 (PubChem CID 160520769) has the molecular formula C21H26BN4OS and a molecular weight of 393.35 g/mol.

Molecular Properties

Compound NameCID 160520769
PubChem CID160520769
Molecular FormulaC21H26BN4OS
Molecular Weight393.35 g/mol
Exact Mass393.19
IUPAC Name—
SMILESCC.CNc1cnc2cc(CC(=O)Cc3ccc(SC)cc3)c(C)nc2n1.[B]
InChIInChI=1S/C19H20N4OS.C2H6.B/c1-12-14(10-17-19(22-12)23-18(20-2)11-21-17)9-15(24)8-13-4-6-16(25-3)7-5-13;1-2;/h4-7,10-11H,8-9H2,1-3H3,(H,20,22,23);1-2H3;
InChIKeyOCMOZMRGZFRZET-UHFFFAOYSA-N
XLogP4.10
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 160520769 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 160520769?
The IUPAC name of CID 160520769 (CID 160520769) is not available.
What is the SMILES notation for CID 160520769?
The canonical SMILES for CID 160520769 is CC.CNc1cnc2cc(CC(=O)Cc3ccc(SC)cc3)c(C)nc2n1.[B].
What is the InChIKey of CID 160520769?
The InChIKey is OCMOZMRGZFRZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS.C2H6.B/c1-12-14(10-17-19(22-12)23-18(20-2)11-21-17)9-15(24)8-13-4-6-16(25-3)7-5-13;1-2;/h4-7,10-11H,8-9H2,1-3H3,(H,20,22,23);1-2H3;.
What are the key properties of CID 160520769?
CID 160520769 has a molecular weight of 393.35 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160520769 is sourced from PubChem (CID 160520769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).