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

C21H18N4O3S2 — CID 2213077

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2csc3nnc(SCC(=O)NCc4ccc5c(c4)OCO5)n23)cc1
InChIInChI=1S/C21H18N4O3S2/c1-13-2-5-15(6-3-13)16-10-29-20-23-24-21(25(16)20)30-11-19(26)22-9-14-4-7-17-18(8-14)28-12-27-17/h2-8,10H,9,11-12H2,1H3,(H,22,26)
InChIKeyOYYHSCFGVSMDJW-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.90
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide (PubChem CID 2213077) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-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-ylmethyl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
PubChem CID2213077
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2csc3nnc(SCC(=O)NCc4ccc5c(c4)OCO5)n23)cc1
InChIInChI=1S/C21H18N4O3S2/c1-13-2-5-15(6-3-13)16-10-29-20-23-24-21(25(16)20)30-11-19(26)22-9-14-4-7-17-18(8-14)28-12-27-17/h2-8,10H,9,11-12H2,1H3,(H,22,26)
InChIKeyOYYHSCFGVSMDJW-UHFFFAOYSA-N
XLogP3.90
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-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-ylmethyl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide (CID 2213077) is N-(1,3-benzodioxol-5-ylmethyl)-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-ylmethyl)-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-ylmethyl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-c2csc3nnc(SCC(=O)NCc4ccc5c(c4)OCO5)n23)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OYYHSCFGVSMDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c1-13-2-5-15(6-3-13)16-10-29-20-23-24-21(25(16)20)30-11-19(26)22-9-14-4-7-17-18(8-14)28-12-27-17/h2-8,10H,9,11-12H2,1H3,(H,22,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide has a molecular weight of 438.53 g/mol, XLogP of 3.90, 6 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-ylmethyl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2213077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).