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

C20H16N4O3S2 — CID 1085108

IUPACN-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2csc3nnc(SCC(=O)Nc4ccc5c(c4)OCO5)n23)cc1
InChIInChI=1S/C20H16N4O3S2/c1-12-2-4-13(5-3-12)15-9-28-19-22-23-20(24(15)19)29-10-18(25)21-14-6-7-16-17(8-14)27-11-26-16/h2-9H,10-11H2,1H3,(H,21,25)
InChIKeyXYXNYQAJSYUYNZ-UHFFFAOYSA-N
MW424.51 g/mol
LogP4.23
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide (PubChem CID 1085108) has the molecular formula C20H16N4O3S2 and a molecular weight of 424.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
PubChem CID1085108
Molecular FormulaC20H16N4O3S2
Molecular Weight424.51 g/mol
Exact Mass424.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2csc3nnc(SCC(=O)Nc4ccc5c(c4)OCO5)n23)cc1
InChIInChI=1S/C20H16N4O3S2/c1-12-2-4-13(5-3-12)15-9-28-19-22-23-20(24(15)19)29-10-18(25)21-14-6-7-16-17(8-14)27-11-26-16/h2-9H,10-11H2,1H3,(H,21,25)
InChIKeyXYXNYQAJSYUYNZ-UHFFFAOYSA-N
XLogP4.23
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-thiazol-2-amine
CID 684847
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide
CID 1085106
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide
CID 1085107
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]thio]acetamide
CID 1248871
N-(3-methoxyphenyl)-3-[(5-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)thio]propanamide
CID 1281415
N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)thio]propanamide
CID 1281416
N-(1,3-benzodioxol-5-yl)-2-[4-(4-phenyl-2-thiazolyl)-1-piperazinyl]acetamide
CID 651738
N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)acetamide
CID 982497
N-(4-ethoxyphenyl)-2-((5-phenylthiazolo[2,3-c][1,2,4]triazol-3-yl)thio)acetamide
CID 1179262
N-(1,3-benzodioxol-5-ylmethyl)-2-{[5-(4-methylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]thio}acetamide
CID 2213077
N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide
CID 3223801
2-{[5-(4-Chlorophenyl)-[1,2,4]triazolo[3,4-B][1,3]thiazol-3-YL]sulfanyl}-N-(3-methoxyphenyl)acetamide
CID 4186484

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide (CID 1085108) is N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-c2csc3nnc(SCC(=O)Nc4ccc5c(c4)OCO5)n23)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XYXNYQAJSYUYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S2/c1-12-2-4-13(5-3-12)15-9-28-19-22-23-20(24(15)19)29-10-18(25)21-14-6-7-16-17(8-14)27-11-26-16/h2-9H,10-11H2,1H3,(H,21,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide has a molecular weight of 424.51 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1085108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).