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

C22H18N6OS3 — CID 2241516

IUPAC2-[[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
SMILESCc1ccc(-c2csc3nnc(SCC(=O)Nc4nsc(-c5ccccc5)n4)n23)cc1C
InChIInChI=1S/C22H18N6OS3/c1-13-8-9-16(10-14(13)2)17-11-30-21-25-26-22(28(17)21)31-12-18(29)23-20-24-19(32-27-20)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,23,27,29)
InChIKeyWRVSSBIZPIIVFE-UHFFFAOYSA-N
MW478.63 g/mol
LogP5.32
Rot. Bonds6

About 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

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 (PubChem CID 2241516) has the molecular formula C22H18N6OS3 and a molecular weight of 478.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID2241516
Molecular FormulaC22H18N6OS3
Molecular Weight478.63 g/mol
Exact Mass478.07
IUPAC Name2-[[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
SMILESCc1ccc(-c2csc3nnc(SCC(=O)Nc4nsc(-c5ccccc5)n4)n23)cc1C
InChIInChI=1S/C22H18N6OS3/c1-13-8-9-16(10-14(13)2)17-11-30-21-25-26-22(28(17)21)31-12-18(29)23-20-24-19(32-27-20)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,23,27,29)
InChIKeyWRVSSBIZPIIVFE-UHFFFAOYSA-N
XLogP5.32
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
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
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 4,5-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
2-chloro-N-(5-phenyl-1,2,4-thiadiazol-3-yl)acetamide
CID 44669111
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-(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-(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-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
CID 3223840
3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 1179278

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2csc3nnc(SCC(=O)Nc4nsc(-c5ccccc5)n4)n23)cc1C.
What is the InChIKey of 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?
The InChIKey is WRVSSBIZPIIVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6OS3/c1-13-8-9-16(10-14(13)2)17-11-30-21-25-26-22(28(17)21)31-12-18(29)23-20-24-19(32-27-20)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,23,27,29).
What are the key properties of 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?
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 has a molecular weight of 478.63 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2241516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).