CID 134799849

C20H21N3O2S2 — CID 134799849

IUPAC—
SMILESO=[S+]([O-])(c1cccs1)N1CCN(Cc2ccccc2-c2cccnc2)CC1
InChIInChI=1S/C20H21N3O2S2/c24-27(25,20-8-4-14-26-20)23-12-10-22(11-13-23)16-18-5-1-2-7-19(18)17-6-3-9-21-15-17/h1-9,14-15H,10-13,16H2
InChIKeyKILUUZHUJMTGNF-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.53
Rot. Bonds5

About CID 134799849

CID 134799849 (PubChem CID 134799849) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol.

Molecular Properties

Compound NameCID 134799849
PubChem CID134799849
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name—
SMILESO=[S+]([O-])(c1cccs1)N1CCN(Cc2ccccc2-c2cccnc2)CC1
InChIInChI=1S/C20H21N3O2S2/c24-27(25,20-8-4-14-26-20)23-12-10-22(11-13-23)16-18-5-1-2-7-19(18)17-6-3-9-21-15-17/h1-9,14-15H,10-13,16H2
InChIKeyKILUUZHUJMTGNF-UHFFFAOYSA-N
XLogP3.53
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.53
H-Bond Donors ≤ 50
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 134799849?
The IUPAC name of CID 134799849 (CID 134799849) is not available.
What is the SMILES notation for CID 134799849?
The canonical SMILES for CID 134799849 is O=[S+]([O-])(c1cccs1)N1CCN(Cc2ccccc2-c2cccnc2)CC1.
What is the InChIKey of CID 134799849?
The InChIKey is KILUUZHUJMTGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c24-27(25,20-8-4-14-26-20)23-12-10-22(11-13-23)16-18-5-1-2-7-19(18)17-6-3-9-21-15-17/h1-9,14-15H,10-13,16H2.
What are the key properties of CID 134799849?
CID 134799849 has a molecular weight of 399.54 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134799849 is sourced from PubChem (CID 134799849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).