N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylacetamide

C21H18N4OS2 — CID 4256434

IUPACN-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylacetamide
SMILESCc1ccc(-c2nc(NC(=O)CSc3cc(C)c4ccccc4n3)ns2)cc1
InChIInChI=1S/C21H18N4OS2/c1-13-7-9-15(10-8-13)20-24-21(25-28-20)23-18(26)12-27-19-11-14(2)16-5-3-4-6-17(16)22-19/h3-11H,12H2,1-2H3,(H,23,25,26)
InChIKeyVBSPQBZIJFOWHE-UHFFFAOYSA-N
MW406.54 g/mol
LogP5.10
Rot. Bonds5

About N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylacetamide

N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylacetamide (PubChem CID 4256434) has the molecular formula C21H18N4OS2 and a molecular weight of 406.54 g/mol. Its IUPAC name is N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylacetamide
PubChem CID4256434
Molecular FormulaC21H18N4OS2
Molecular Weight406.54 g/mol
Exact Mass406.09
IUPAC NameN-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylacetamide
SMILESCc1ccc(-c2nc(NC(=O)CSc3cc(C)c4ccccc4n3)ns2)cc1
InChIInChI=1S/C21H18N4OS2/c1-13-7-9-15(10-8-13)20-24-21(25-28-20)23-18(26)12-27-19-11-14(2)16-5-3-4-6-17(16)22-19/h3-11H,12H2,1-2H3,(H,23,25,26)
InChIKeyVBSPQBZIJFOWHE-UHFFFAOYSA-N
XLogP5.10
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.54
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylacetamide (CID 4256434) is N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylacetamide is Cc1ccc(-c2nc(NC(=O)CSc3cc(C)c4ccccc4n3)ns2)cc1.
What is the InChIKey of N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylacetamide?
The InChIKey is VBSPQBZIJFOWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS2/c1-13-7-9-15(10-8-13)20-24-21(25-28-20)23-18(26)12-27-19-11-14(2)16-5-3-4-6-17(16)22-19/h3-11H,12H2,1-2H3,(H,23,25,26).
What are the key properties of N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylacetamide?
N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylacetamide has a molecular weight of 406.54 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 4256434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).