N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide

C20H13ClN6OS2 — CID 984039

IUPACN-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide
SMILESO=C(CSc1nnc2ccc3ccccc3n12)Nc1nsc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H13ClN6OS2/c21-14-8-5-13(6-9-14)18-23-19(26-30-18)22-17(28)11-29-20-25-24-16-10-7-12-3-1-2-4-15(12)27(16)20/h1-10H,11H2,(H,22,26,28)
InChIKeyRXBPBKXXYIWVKH-UHFFFAOYSA-N
MW452.95 g/mol
LogP4.79
Rot. Bonds5

About N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide

N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide (PubChem CID 984039) has the molecular formula C20H13ClN6OS2 and a molecular weight of 452.95 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide
PubChem CID984039
Molecular FormulaC20H13ClN6OS2
Molecular Weight452.95 g/mol
Exact Mass452.03
IUPAC NameN-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide
SMILESO=C(CSc1nnc2ccc3ccccc3n12)Nc1nsc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H13ClN6OS2/c21-14-8-5-13(6-9-14)18-23-19(26-30-18)22-17(28)11-29-20-25-24-16-10-7-12-3-1-2-4-15(12)27(16)20/h1-10H,11H2,(H,22,26,28)
InChIKeyRXBPBKXXYIWVKH-UHFFFAOYSA-N
XLogP4.79
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide 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 N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide?
The IUPAC name of N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide (CID 984039) is N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide is O=C(CSc1nnc2ccc3ccccc3n12)Nc1nsc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide?
The InChIKey is RXBPBKXXYIWVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN6OS2/c21-14-8-5-13(6-9-14)18-23-19(26-30-18)22-17(28)11-29-20-25-24-16-10-7-12-3-1-2-4-15(12)27(16)20/h1-10H,11H2,(H,22,26,28).
What are the key properties of N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide?
N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide has a molecular weight of 452.95 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide is sourced from PubChem (CID 984039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).