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

C18H15N3O3S2 — CID 5175650

IUPACN-(1,3-benzodioxol-5-yl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
SMILESCc1cccc(-c2nsc(SCC(=O)Nc3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C18H15N3O3S2/c1-11-3-2-4-12(7-11)17-20-18(26-21-17)25-9-16(22)19-13-5-6-14-15(8-13)24-10-23-14/h2-8H,9-10H2,1H3,(H,19,22)
InChIKeyFEQIVHMIQBNQLA-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.97
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide (PubChem CID 5175650) has the molecular formula C18H15N3O3S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
PubChem CID5175650
Molecular FormulaC18H15N3O3S2
Molecular Weight385.47 g/mol
Exact Mass385.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
SMILESCc1cccc(-c2nsc(SCC(=O)Nc3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C18H15N3O3S2/c1-11-3-2-4-12(7-11)17-20-18(26-21-17)25-9-16(22)19-13-5-6-14-15(8-13)24-10-23-14/h2-8H,9-10H2,1H3,(H,19,22)
InChIKeyFEQIVHMIQBNQLA-UHFFFAOYSA-N
XLogP3.97
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide (CID 5175650) is N-(1,3-benzodioxol-5-yl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide is Cc1cccc(-c2nsc(SCC(=O)Nc3ccc4c(c3)OCO4)n2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
The InChIKey is FEQIVHMIQBNQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S2/c1-11-3-2-4-12(7-11)17-20-18(26-21-17)25-9-16(22)19-13-5-6-14-15(8-13)24-10-23-14/h2-8H,9-10H2,1H3,(H,19,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide has a molecular weight of 385.47 g/mol, XLogP of 3.97, 5 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-yl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 5175650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).