CID 88887987

C22H26BN3S — CID 88887987

IUPAC—
SMILES[B]CCc1cccc(-c2nnc(-c3ccc(CC(C)C)c(N)c3)s2)c1CC
InChIInChI=1S/C22H26BN3S/c1-4-18-15(10-11-23)6-5-7-19(18)22-26-25-21(27-22)17-9-8-16(12-14(2)3)20(24)13-17/h5-9,13-14H,4,10-12,24H2,1-3H3
InChIKeyXSCOYKBUWAVCJJ-UHFFFAOYSA-N
MW375.35 g/mol
LogP5.34
Rot. Bonds7

About CID 88887987

CID 88887987 (PubChem CID 88887987) has the molecular formula C22H26BN3S and a molecular weight of 375.35 g/mol.

Molecular Properties

Compound NameCID 88887987
PubChem CID88887987
Molecular FormulaC22H26BN3S
Molecular Weight375.35 g/mol
Exact Mass375.19
IUPAC Name—
SMILES[B]CCc1cccc(-c2nnc(-c3ccc(CC(C)C)c(N)c3)s2)c1CC
InChIInChI=1S/C22H26BN3S/c1-4-18-15(10-11-23)6-5-7-19(18)22-26-25-21(27-22)17-9-8-16(12-14(2)3)20(24)13-17/h5-9,13-14H,4,10-12,24H2,1-3H3
InChIKeyXSCOYKBUWAVCJJ-UHFFFAOYSA-N
XLogP5.34
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.35
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 88887987 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 88887987?
The IUPAC name of CID 88887987 (CID 88887987) is not available.
What is the SMILES notation for CID 88887987?
The canonical SMILES for CID 88887987 is [B]CCc1cccc(-c2nnc(-c3ccc(CC(C)C)c(N)c3)s2)c1CC.
What is the InChIKey of CID 88887987?
The InChIKey is XSCOYKBUWAVCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BN3S/c1-4-18-15(10-11-23)6-5-7-19(18)22-26-25-21(27-22)17-9-8-16(12-14(2)3)20(24)13-17/h5-9,13-14H,4,10-12,24H2,1-3H3.
What are the key properties of CID 88887987?
CID 88887987 has a molecular weight of 375.35 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88887987 is sourced from PubChem (CID 88887987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).