CID 175605067

C22H27N4O5S- — CID 175605067

IUPAC—
SMILESCOc1ccc(Cc2cn(C3NCCO3)nc2Cc2ccc(OC)cc2)cc1.NS(=O)[O-]
InChIInChI=1S/C22H25N3O3.H3NO2S/c1-26-19-7-3-16(4-8-19)13-18-15-25(22-23-11-12-28-22)24-21(18)14-17-5-9-20(27-2)10-6-17;1-4(2)3/h3-10,15,22-23H,11-14H2,1-2H3;1H2,(H,2,3)/p-1
InChIKeySTHMEWYCAWHZKE-UHFFFAOYSA-M
MW459.55 g/mol
LogP1.90
Rot. Bonds7

About CID 175605067

CID 175605067 (PubChem CID 175605067) has the molecular formula C22H27N4O5S- and a molecular weight of 459.55 g/mol.

Molecular Properties

Compound NameCID 175605067
PubChem CID175605067
Molecular FormulaC22H27N4O5S-
Molecular Weight459.55 g/mol
Exact Mass459.17
IUPAC Name—
SMILESCOc1ccc(Cc2cn(C3NCCO3)nc2Cc2ccc(OC)cc2)cc1.NS(=O)[O-]
InChIInChI=1S/C22H25N3O3.H3NO2S/c1-26-19-7-3-16(4-8-19)13-18-15-25(22-23-11-12-28-22)24-21(18)14-17-5-9-20(27-2)10-6-17;1-4(2)3/h3-10,15,22-23H,11-14H2,1-2H3;1H2,(H,2,3)/p-1
InChIKeySTHMEWYCAWHZKE-UHFFFAOYSA-M
XLogP1.90
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 175605067 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 175605067?
The IUPAC name of CID 175605067 (CID 175605067) is not available.
What is the SMILES notation for CID 175605067?
The canonical SMILES for CID 175605067 is COc1ccc(Cc2cn(C3NCCO3)nc2Cc2ccc(OC)cc2)cc1.NS(=O)[O-].
What is the InChIKey of CID 175605067?
The InChIKey is STHMEWYCAWHZKE-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H25N3O3.H3NO2S/c1-26-19-7-3-16(4-8-19)13-18-15-25(22-23-11-12-28-22)24-21(18)14-17-5-9-20(27-2)10-6-17;1-4(2)3/h3-10,15,22-23H,11-14H2,1-2H3;1H2,(H,2,3)/p-1.
What are the key properties of CID 175605067?
CID 175605067 has a molecular weight of 459.55 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175605067 is sourced from PubChem (CID 175605067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).