CID 134796122

C19H21N5O3S2 — CID 134796122

IUPAC—
SMILESCOc1ccc(Nc2ccnc(N3CCN([S+](=O)([O-])c4cccs4)CC3)n2)cc1
InChIInChI=1S/C19H21N5O3S2/c1-27-16-6-4-15(5-7-16)21-17-8-9-20-19(22-17)23-10-12-24(13-11-23)29(25,26)18-3-2-14-28-18/h2-9,14H,10-13H2,1H3,(H-,20,21,22,25,26)
InChIKeyJUAJSXANNCLZLQ-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.02
Rot. Bonds6

About CID 134796122

CID 134796122 (PubChem CID 134796122) has the molecular formula C19H21N5O3S2 and a molecular weight of 431.54 g/mol.

Molecular Properties

Compound NameCID 134796122
PubChem CID134796122
Molecular FormulaC19H21N5O3S2
Molecular Weight431.54 g/mol
Exact Mass431.11
IUPAC Name—
SMILESCOc1ccc(Nc2ccnc(N3CCN([S+](=O)([O-])c4cccs4)CC3)n2)cc1
InChIInChI=1S/C19H21N5O3S2/c1-27-16-6-4-15(5-7-16)21-17-8-9-20-19(22-17)23-10-12-24(13-11-23)29(25,26)18-3-2-14-28-18/h2-9,14H,10-13H2,1H3,(H-,20,21,22,25,26)
InChIKeyJUAJSXANNCLZLQ-UHFFFAOYSA-N
XLogP3.02
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134796122?
The IUPAC name of CID 134796122 (CID 134796122) is not available.
What is the SMILES notation for CID 134796122?
The canonical SMILES for CID 134796122 is COc1ccc(Nc2ccnc(N3CCN([S+](=O)([O-])c4cccs4)CC3)n2)cc1.
What is the InChIKey of CID 134796122?
The InChIKey is JUAJSXANNCLZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S2/c1-27-16-6-4-15(5-7-16)21-17-8-9-20-19(22-17)23-10-12-24(13-11-23)29(25,26)18-3-2-14-28-18/h2-9,14H,10-13H2,1H3,(H-,20,21,22,25,26).
What are the key properties of CID 134796122?
CID 134796122 has a molecular weight of 431.54 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134796122 is sourced from PubChem (CID 134796122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).