CID 134793012

C23H25N3O2S — CID 134793012

IUPAC—
SMILESO=[S+]1([O-])NCC2(CCN(Cc3cccc4ccccc34)CC2)Nc2ccccc21
InChIInChI=1S/C23H25N3O2S/c27-29(28)22-11-4-3-10-21(22)25-23(17-24-29)12-14-26(15-13-23)16-19-8-5-7-18-6-1-2-9-20(18)19/h1-11,25H,12-17H2,(H-,24,27,28)
InChIKeyQBTRTISYJKALDR-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.79
Rot. Bonds2

About CID 134793012

CID 134793012 (PubChem CID 134793012) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol.

Molecular Properties

Compound NameCID 134793012
PubChem CID134793012
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name—
SMILESO=[S+]1([O-])NCC2(CCN(Cc3cccc4ccccc34)CC2)Nc2ccccc21
InChIInChI=1S/C23H25N3O2S/c27-29(28)22-11-4-3-10-21(22)25-23(17-24-29)12-14-26(15-13-23)16-19-8-5-7-18-6-1-2-9-20(18)19/h1-11,25H,12-17H2,(H-,24,27,28)
InChIKeyQBTRTISYJKALDR-UHFFFAOYSA-N
XLogP3.79
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 134793012?
The IUPAC name of CID 134793012 (CID 134793012) is not available.
What is the SMILES notation for CID 134793012?
The canonical SMILES for CID 134793012 is O=[S+]1([O-])NCC2(CCN(Cc3cccc4ccccc34)CC2)Nc2ccccc21.
What is the InChIKey of CID 134793012?
The InChIKey is QBTRTISYJKALDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c27-29(28)22-11-4-3-10-21(22)25-23(17-24-29)12-14-26(15-13-23)16-19-8-5-7-18-6-1-2-9-20(18)19/h1-11,25H,12-17H2,(H-,24,27,28).
What are the key properties of CID 134793012?
CID 134793012 has a molecular weight of 407.54 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134793012 is sourced from PubChem (CID 134793012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).