N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide

C21H16N6OS3 — CID 4256680

IUPACN-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(-c2nc(NC(=O)CSc3nnc4scc(-c5ccccc5)n34)ns2)cc1
InChIInChI=1S/C21H16N6OS3/c1-13-7-9-15(10-8-13)18-23-19(26-31-18)22-17(28)12-30-21-25-24-20-27(21)16(11-29-20)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,22,26,28)
InChIKeyXNSSWXOEWXFONS-UHFFFAOYSA-N
MW464.60 g/mol
LogP5.02
Rot. Bonds6

About N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide

N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide (PubChem CID 4256680) has the molecular formula C21H16N6OS3 and a molecular weight of 464.60 g/mol. Its IUPAC name is N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide
PubChem CID4256680
Molecular FormulaC21H16N6OS3
Molecular Weight464.60 g/mol
Exact Mass464.05
IUPAC NameN-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(-c2nc(NC(=O)CSc3nnc4scc(-c5ccccc5)n34)ns2)cc1
InChIInChI=1S/C21H16N6OS3/c1-13-7-9-15(10-8-13)18-23-19(26-31-18)22-17(28)12-30-21-25-24-20-27(21)16(11-29-20)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,22,26,28)
InChIKeyXNSSWXOEWXFONS-UHFFFAOYSA-N
XLogP5.02
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

2-[[5-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(5-phenyl-1,2,4-thiadiazol-3-yl)acetamide
CID 2241516
N-(4-methylphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide
CID 1179264
N-(4-methoxyphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide
CID 1179263
ethyl 4-(4-methylphenyl)-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2241354
ethyl 4,5-dimethyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2201127
N-(3-chloro-4-fluorophenyl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
CID 1179303
N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 4057834
ethyl 4-(4-chlorophenyl)-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2241351
ethyl 2-[[2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2241365
N-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
CID 3223840
2-chloro-N-(5-phenyl-1,2,4-thiadiazol-3-yl)acetamide
CID 44669111
N-(4-tert-butylphenyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide
CID 983881

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide (CID 4256680) is N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide is Cc1ccc(-c2nc(NC(=O)CSc3nnc4scc(-c5ccccc5)n34)ns2)cc1.
What is the InChIKey of N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide?
The InChIKey is XNSSWXOEWXFONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6OS3/c1-13-7-9-15(10-8-13)18-23-19(26-31-18)22-17(28)12-30-21-25-24-20-27(21)16(11-29-20)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,22,26,28).
What are the key properties of N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide?
N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide has a molecular weight of 464.60 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4256680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).