CID 134797884

C20H23N5O2S2 — CID 134797884

IUPAC—
SMILESCc1ccc(Nc2ccnc(N3CCC(N[S+](=O)([O-])c4cccs4)CC3)n2)cc1
InChIInChI=1S/C20H23N5O2S2/c1-15-4-6-16(7-5-15)22-18-8-11-21-20(23-18)25-12-9-17(10-13-25)24-29(26,27)19-3-2-14-28-19/h2-8,11,14,17H,9-10,12-13H2,1H3,(H2-,21,22,23,24,26,27)
InChIKeyRPIALJGBTMDYJV-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.75
Rot. Bonds6

About CID 134797884

CID 134797884 (PubChem CID 134797884) has the molecular formula C20H23N5O2S2 and a molecular weight of 429.57 g/mol.

Molecular Properties

Compound NameCID 134797884
PubChem CID134797884
Molecular FormulaC20H23N5O2S2
Molecular Weight429.57 g/mol
Exact Mass429.13
IUPAC Name—
SMILESCc1ccc(Nc2ccnc(N3CCC(N[S+](=O)([O-])c4cccs4)CC3)n2)cc1
InChIInChI=1S/C20H23N5O2S2/c1-15-4-6-16(7-5-15)22-18-8-11-21-20(23-18)25-12-9-17(10-13-25)24-29(26,27)19-3-2-14-28-19/h2-8,11,14,17H,9-10,12-13H2,1H3,(H2-,21,22,23,24,26,27)
InChIKeyRPIALJGBTMDYJV-UHFFFAOYSA-N
XLogP3.75
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 134797884?
The IUPAC name of CID 134797884 (CID 134797884) is not available.
What is the SMILES notation for CID 134797884?
The canonical SMILES for CID 134797884 is Cc1ccc(Nc2ccnc(N3CCC(N[S+](=O)([O-])c4cccs4)CC3)n2)cc1.
What is the InChIKey of CID 134797884?
The InChIKey is RPIALJGBTMDYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S2/c1-15-4-6-16(7-5-15)22-18-8-11-21-20(23-18)25-12-9-17(10-13-25)24-29(26,27)19-3-2-14-28-19/h2-8,11,14,17H,9-10,12-13H2,1H3,(H2-,21,22,23,24,26,27).
What are the key properties of CID 134797884?
CID 134797884 has a molecular weight of 429.57 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134797884 is sourced from PubChem (CID 134797884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).