CID 134792197

C20H25N3O3S — CID 134792197

IUPAC—
SMILESCOc1ccc(CN2CCC3(CC2)CNc2ccccc2[S+](=O)([O-])N3)cc1
InChIInChI=1S/C20H25N3O3S/c1-26-17-8-6-16(7-9-17)14-23-12-10-20(11-13-23)15-21-18-4-2-3-5-19(18)27(24,25)22-20/h2-9,21H,10-15H2,1H3,(H-,22,24,25)
InChIKeyZHUXDJBFNYOGIO-UHFFFAOYSA-N
MW387.50 g/mol
LogP2.65
Rot. Bonds3

About CID 134792197

CID 134792197 (PubChem CID 134792197) has the molecular formula C20H25N3O3S and a molecular weight of 387.50 g/mol.

Molecular Properties

Compound NameCID 134792197
PubChem CID134792197
Molecular FormulaC20H25N3O3S
Molecular Weight387.50 g/mol
Exact Mass387.16
IUPAC Name—
SMILESCOc1ccc(CN2CCC3(CC2)CNc2ccccc2[S+](=O)([O-])N3)cc1
InChIInChI=1S/C20H25N3O3S/c1-26-17-8-6-16(7-9-17)14-23-12-10-20(11-13-23)15-21-18-4-2-3-5-19(18)27(24,25)22-20/h2-9,21H,10-15H2,1H3,(H-,22,24,25)
InChIKeyZHUXDJBFNYOGIO-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 134792197?
The IUPAC name of CID 134792197 (CID 134792197) is not available.
What is the SMILES notation for CID 134792197?
The canonical SMILES for CID 134792197 is COc1ccc(CN2CCC3(CC2)CNc2ccccc2[S+](=O)([O-])N3)cc1.
What is the InChIKey of CID 134792197?
The InChIKey is ZHUXDJBFNYOGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-26-17-8-6-16(7-9-17)14-23-12-10-20(11-13-23)15-21-18-4-2-3-5-19(18)27(24,25)22-20/h2-9,21H,10-15H2,1H3,(H-,22,24,25).
What are the key properties of CID 134792197?
CID 134792197 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 134792197 is sourced from PubChem (CID 134792197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).