CID 134790438

C18H20FN3O3S — CID 134790438

IUPAC—
SMILESO=[S+]1([O-])NCC2(CCCN(Cc3ccc(F)cc3)C2)Oc2ncccc21
InChIInChI=1S/C18H20FN3O3S/c19-15-6-4-14(5-7-15)11-22-10-2-8-18(13-22)12-21-26(23,24)16-3-1-9-20-17(16)25-18/h1,3-7,9H,2,8,10-13H2,(H-,21,23,24)
InChIKeyPKUMVSBQYPKHNU-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.14
Rot. Bonds2

About CID 134790438

CID 134790438 (PubChem CID 134790438) has the molecular formula C18H20FN3O3S and a molecular weight of 377.44 g/mol.

Molecular Properties

Compound NameCID 134790438
PubChem CID134790438
Molecular FormulaC18H20FN3O3S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC Name—
SMILESO=[S+]1([O-])NCC2(CCCN(Cc3ccc(F)cc3)C2)Oc2ncccc21
InChIInChI=1S/C18H20FN3O3S/c19-15-6-4-14(5-7-15)11-22-10-2-8-18(13-22)12-21-26(23,24)16-3-1-9-20-17(16)25-18/h1,3-7,9H,2,8,10-13H2,(H-,21,23,24)
InChIKeyPKUMVSBQYPKHNU-UHFFFAOYSA-N
XLogP2.14
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze CID 134790438 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 134790438?
The IUPAC name of CID 134790438 (CID 134790438) is not available.
What is the SMILES notation for CID 134790438?
The canonical SMILES for CID 134790438 is O=[S+]1([O-])NCC2(CCCN(Cc3ccc(F)cc3)C2)Oc2ncccc21.
What is the InChIKey of CID 134790438?
The InChIKey is PKUMVSBQYPKHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S/c19-15-6-4-14(5-7-15)11-22-10-2-8-18(13-22)12-21-26(23,24)16-3-1-9-20-17(16)25-18/h1,3-7,9H,2,8,10-13H2,(H-,21,23,24).
What are the key properties of CID 134790438?
CID 134790438 has a molecular weight of 377.44 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134790438 is sourced from PubChem (CID 134790438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).