N-(4-acetamidophenyl)-2-[[5-(2,5-dimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide

C22H21N5O4S2 — CID 645313

IUPACN-(4-acetamidophenyl)-2-[[5-(2,5-dimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(OC)c(-c2csc3nnc(SCC(=O)Nc4ccc(NC(C)=O)cc4)n23)c1
InChIInChI=1S/C22H21N5O4S2/c1-13(28)23-14-4-6-15(7-5-14)24-20(29)12-33-22-26-25-21-27(22)18(11-32-21)17-10-16(30-2)8-9-19(17)31-3/h4-11H,12H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyZKEZHFIUVRAKNK-UHFFFAOYSA-N
MW483.58 g/mol
LogP4.16
Rot. Bonds8

About N-(4-acetamidophenyl)-2-[[5-(2,5-dimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide

N-(4-acetamidophenyl)-2-[[5-(2,5-dimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide (PubChem CID 645313) has the molecular formula C22H21N5O4S2 and a molecular weight of 483.58 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[[5-(2,5-dimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[[5-(2,5-dimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
PubChem CID645313
Molecular FormulaC22H21N5O4S2
Molecular Weight483.58 g/mol
Exact Mass483.10
IUPAC NameN-(4-acetamidophenyl)-2-[[5-(2,5-dimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(OC)c(-c2csc3nnc(SCC(=O)Nc4ccc(NC(C)=O)cc4)n23)c1
InChIInChI=1S/C22H21N5O4S2/c1-13(28)23-14-4-6-15(7-5-14)24-20(29)12-33-22-26-25-21-27(22)18(11-32-21)17-10-16(30-2)8-9-19(17)31-3/h4-11H,12H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyZKEZHFIUVRAKNK-UHFFFAOYSA-N
XLogP4.16
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[5-(2-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-phenyl-thiazol-2-yl)-acetamide
CID 654599
N-(4-{2-[5-(3-Methoxy-phenyl)-thiazolo[2,3-c][1,2,4]triazol-3-ylsulfanyl]-acetyl}-phenyl)-acetamide
CID 651911
2-[5-(3-Methoxy-phenyl)-thiazolo[2,3-c][1,2,4]triazol-3-ylsulfanyl]-N-thiophen-2-ylmethyl-acetamide
CID 653106
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-[5-(2-methoxy-phenyl)-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 1156487
N-(3-methoxyphenyl)-3-[(5-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)thio]propanamide
CID 1281415
2-((5-(4-chlorophenyl)thiazolo[2,3-c][1,2,4]triazol-3-yl)thio)-N-(4-methoxyphenyl)acetamide
CID 1281418
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 24687548
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-[5-(2-methoxy-phenyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 648001
N-(4-ethoxyphenyl)-2-((5-phenylthiazolo[2,3-c][1,2,4]triazol-3-yl)thio)acetamide
CID 1179262
2-{[5-(4-Chlorophenyl)-[1,2,4]triazolo[3,4-B][1,3]thiazol-3-YL]sulfanyl}-N-(3-methoxyphenyl)acetamide
CID 4186484
2-((5-(4-chlorophenyl)thiazolo[2,3-c][1,2,4]triazol-3-yl)thio)-N-(4-ethoxyphenyl)acetamide
CID 1304932
N-[2-(4-methoxyphenyl)ethyl]-2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamide
CID 985317

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[[5-(2,5-dimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[[5-(2,5-dimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide (CID 645313) is N-(4-acetamidophenyl)-2-[[5-(2,5-dimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[[5-(2,5-dimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[[5-(2,5-dimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide is COc1ccc(OC)c(-c2csc3nnc(SCC(=O)Nc4ccc(NC(C)=O)cc4)n23)c1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[[5-(2,5-dimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZKEZHFIUVRAKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S2/c1-13(28)23-14-4-6-15(7-5-14)24-20(29)12-33-22-26-25-21-27(22)18(11-32-21)17-10-16(30-2)8-9-19(17)31-3/h4-11H,12H2,1-3H3,(H,23,28)(H,24,29).
What are the key properties of N-(4-acetamidophenyl)-2-[[5-(2,5-dimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide?
N-(4-acetamidophenyl)-2-[[5-(2,5-dimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide has a molecular weight of 483.58 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[[5-(2,5-dimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 645313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).