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

C19H17N3O4S2 — CID 5067094

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nsc(SCC(=O)NCc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C19H17N3O4S2/c1-24-14-5-3-13(4-6-14)18-21-19(28-22-18)27-10-17(23)20-9-12-2-7-15-16(8-12)26-11-25-15/h2-8H,9-11H2,1H3,(H,20,23)
InChIKeyIXHPVXZINVMUPW-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.35
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide (PubChem CID 5067094) has the molecular formula C19H17N3O4S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
PubChem CID5067094
Molecular FormulaC19H17N3O4S2
Molecular Weight415.50 g/mol
Exact Mass415.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nsc(SCC(=O)NCc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C19H17N3O4S2/c1-24-14-5-3-13(4-6-14)18-21-19(28-22-18)27-10-17(23)20-9-12-2-7-15-16(8-12)26-11-25-15/h2-8H,9-11H2,1H3,(H,20,23)
InChIKeyIXHPVXZINVMUPW-UHFFFAOYSA-N
XLogP3.35
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.35
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-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide (CID 5067094) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide is COc1ccc(-c2nsc(SCC(=O)NCc3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
The InChIKey is IXHPVXZINVMUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S2/c1-24-14-5-3-13(4-6-14)18-21-19(28-22-18)27-10-17(23)20-9-12-2-7-15-16(8-12)26-11-25-15/h2-8H,9-11H2,1H3,(H,20,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide has a molecular weight of 415.50 g/mol, XLogP of 3.35, 7 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-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 5067094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).