CID 134793413

C20H25N3O3S — CID 134793413

IUPAC—
SMILESCOc1cccc(CN2CCCC3(CNc4ccccc4[S+](=O)([O-])N3)C2)c1
InChIInChI=1S/C20H25N3O3S/c1-26-17-7-4-6-16(12-17)13-23-11-5-10-20(15-23)14-21-18-8-2-3-9-19(18)27(24,25)22-20/h2-4,6-9,12,21H,5,10-11,13-15H2,1H3,(H-,22,24,25)
InChIKeySEKLTGBPEUILGR-UHFFFAOYSA-N
MW387.50 g/mol
LogP2.65
Rot. Bonds3

About CID 134793413

CID 134793413 (PubChem CID 134793413) has the molecular formula C20H25N3O3S and a molecular weight of 387.50 g/mol.

Molecular Properties

Compound NameCID 134793413
PubChem CID134793413
Molecular FormulaC20H25N3O3S
Molecular Weight387.50 g/mol
Exact Mass387.16
IUPAC Name—
SMILESCOc1cccc(CN2CCCC3(CNc4ccccc4[S+](=O)([O-])N3)C2)c1
InChIInChI=1S/C20H25N3O3S/c1-26-17-7-4-6-16(12-17)13-23-11-5-10-20(15-23)14-21-18-8-2-3-9-19(18)27(24,25)22-20/h2-4,6-9,12,21H,5,10-11,13-15H2,1H3,(H-,22,24,25)
InChIKeySEKLTGBPEUILGR-UHFFFAOYSA-N
XLogP2.65
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 134793413?
The IUPAC name of CID 134793413 (CID 134793413) is not available.
What is the SMILES notation for CID 134793413?
The canonical SMILES for CID 134793413 is COc1cccc(CN2CCCC3(CNc4ccccc4[S+](=O)([O-])N3)C2)c1.
What is the InChIKey of CID 134793413?
The InChIKey is SEKLTGBPEUILGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-26-17-7-4-6-16(12-17)13-23-11-5-10-20(15-23)14-21-18-8-2-3-9-19(18)27(24,25)22-20/h2-4,6-9,12,21H,5,10-11,13-15H2,1H3,(H-,22,24,25).
What are the key properties of CID 134793413?
CID 134793413 has a molecular weight of 387.50 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134793413 is sourced from PubChem (CID 134793413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).