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

C18H15N3O4S2 — CID 5066968

IUPACN-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nsc(SCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C18H15N3O4S2/c1-23-13-5-2-11(3-6-13)17-20-18(27-21-17)26-9-16(22)19-12-4-7-14-15(8-12)25-10-24-14/h2-8H,9-10H2,1H3,(H,19,22)
InChIKeyDTRMPGOCLNBTDM-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.67
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide (PubChem CID 5066968) has the molecular formula C18H15N3O4S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
PubChem CID5066968
Molecular FormulaC18H15N3O4S2
Molecular Weight401.47 g/mol
Exact Mass401.05
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nsc(SCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C18H15N3O4S2/c1-23-13-5-2-11(3-6-13)17-20-18(27-21-17)26-9-16(22)19-12-4-7-14-15(8-12)25-10-24-14/h2-8H,9-10H2,1H3,(H,19,22)
InChIKeyDTRMPGOCLNBTDM-UHFFFAOYSA-N
XLogP3.67
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-Benzo[1,3]dioxol-5-yl-2-(5-benzyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 655999
N-(benzo[d][1,3]dioxol-5-yl)-2-((3-(m-tolyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 5175650
N-(benzo[d][1,3]dioxol-5-yl)-2-((3-(p-tolyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 7119342
N-(1,3-benzodioxol-5-yl)-2-{[5-phenyl-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 665192
N-(1,3-benzodioxol-5-yl)-2-{[5-(2-methoxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 665367
2-[(4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-1,3-benzodioxol-5-ylacetamide
CID 1264941
2-((4-amino-5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(benzo[d][1,3]dioxol-5-yl)acetamide
CID 2128696
N-(benzo[d][1,3]dioxol-5-yl)-2-((3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 3635143
2-{[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 4522621
N-(benzo[d][1,3]dioxol-5-yl)-2-((3-(o-tolyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 7119398
2-((3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl)thio)-N-(3,4-dimethoxyphenyl)acetamide
CID 18554684
N-1,3-benzodioxol-5-yl-2-{[4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1252086

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide (CID 5066968) is N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide is COc1ccc(-c2nsc(SCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
The InChIKey is DTRMPGOCLNBTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S2/c1-23-13-5-2-11(3-6-13)17-20-18(27-21-17)26-9-16(22)19-12-4-7-14-15(8-12)25-10-24-14/h2-8H,9-10H2,1H3,(H,19,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide has a molecular weight of 401.47 g/mol, XLogP of 3.67, 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-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 5066968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).