CID 134794553

C20H22N4O2S — CID 134794553

IUPAC—
SMILESN#Cc1ccc(CN2CCCC3(CN[S+](=O)([O-])c4ccccc4N3)C2)cc1
InChIInChI=1S/C20H22N4O2S/c21-12-16-6-8-17(9-7-16)13-24-11-3-10-20(15-24)14-22-27(25,26)19-5-2-1-4-18(19)23-20/h1-2,4-9,23H,3,10-11,13-15H2,(H-,22,25,26)
InChIKeyDVYHTAXGCPMAQO-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.51
Rot. Bonds2

About CID 134794553

CID 134794553 (PubChem CID 134794553) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol.

Molecular Properties

Compound NameCID 134794553
PubChem CID134794553
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name—
SMILESN#Cc1ccc(CN2CCCC3(CN[S+](=O)([O-])c4ccccc4N3)C2)cc1
InChIInChI=1S/C20H22N4O2S/c21-12-16-6-8-17(9-7-16)13-24-11-3-10-20(15-24)14-22-27(25,26)19-5-2-1-4-18(19)23-20/h1-2,4-9,23H,3,10-11,13-15H2,(H-,22,25,26)
InChIKeyDVYHTAXGCPMAQO-UHFFFAOYSA-N
XLogP2.51
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.51
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 134794553?
The IUPAC name of CID 134794553 (CID 134794553) is not available.
What is the SMILES notation for CID 134794553?
The canonical SMILES for CID 134794553 is N#Cc1ccc(CN2CCCC3(CN[S+](=O)([O-])c4ccccc4N3)C2)cc1.
What is the InChIKey of CID 134794553?
The InChIKey is DVYHTAXGCPMAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c21-12-16-6-8-17(9-7-16)13-24-11-3-10-20(15-24)14-22-27(25,26)19-5-2-1-4-18(19)23-20/h1-2,4-9,23H,3,10-11,13-15H2,(H-,22,25,26).
What are the key properties of CID 134794553?
CID 134794553 has a molecular weight of 382.49 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134794553 is sourced from PubChem (CID 134794553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).