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

C19H17N3O3S2 — CID 4571572

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
SMILESCc1cccc(-c2nsc(SCC(=O)NCc3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C19H17N3O3S2/c1-12-3-2-4-14(7-12)18-21-19(27-22-18)26-10-17(23)20-9-13-5-6-15-16(8-13)25-11-24-15/h2-8H,9-11H2,1H3,(H,20,23)
InChIKeyJAVXTILWOPJAME-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.65
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide (PubChem CID 4571572) has the molecular formula C19H17N3O3S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
PubChem CID4571572
Molecular FormulaC19H17N3O3S2
Molecular Weight399.50 g/mol
Exact Mass399.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
SMILESCc1cccc(-c2nsc(SCC(=O)NCc3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C19H17N3O3S2/c1-12-3-2-4-14(7-12)18-21-19(27-22-18)26-10-17(23)20-9-13-5-6-15-16(8-13)25-11-24-15/h2-8H,9-11H2,1H3,(H,20,23)
InChIKeyJAVXTILWOPJAME-UHFFFAOYSA-N
XLogP3.65
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1451189
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 1435263
N-Benzo[1,3]dioxol-5-ylmethyl-2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1451366
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2125027
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3000163
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
CID 4148859
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2090086
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2519136
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
CID 4141809
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
CID 5061954
N-(benzo[d][1,3]dioxol-5-ylmethyl)-2-((3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 5067094
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2085207

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide (CID 4571572) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide is Cc1cccc(-c2nsc(SCC(=O)NCc3ccc4c(c3)OCO4)n2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
The InChIKey is JAVXTILWOPJAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c1-12-3-2-4-14(7-12)18-21-19(27-22-18)26-10-17(23)20-9-13-5-6-15-16(8-13)25-11-24-15/h2-8H,9-11H2,1H3,(H,20,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide has a molecular weight of 399.50 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 4571572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).