N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C21H18N4O4S2 — CID 90500738

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(CCc2nc3ccccc3s2)o1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H18N4O4S2/c26-18(22-10-13-5-6-15-16(9-13)28-12-27-15)11-30-21-25-24-19(29-21)7-8-20-23-14-3-1-2-4-17(14)31-20/h1-6,9H,7-8,10-12H2,(H,22,26)
InChIKeyWYJNPTOCEXMWID-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.60
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 90500738) has the molecular formula C21H18N4O4S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID90500738
Molecular FormulaC21H18N4O4S2
Molecular Weight454.53 g/mol
Exact Mass454.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(CCc2nc3ccccc3s2)o1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H18N4O4S2/c26-18(22-10-13-5-6-15-16(9-13)28-12-27-15)11-30-21-25-24-19(29-21)7-8-20-23-14-3-1-2-4-17(14)31-20/h1-6,9H,7-8,10-12H2,(H,22,26)
InChIKeyWYJNPTOCEXMWID-UHFFFAOYSA-N
XLogP3.60
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2,4-difluorophenyl)methyl]acetamide
CID 90500873
N-(1,3-benzodioxol-5-ylmethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 9036043
2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 90500893
2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 90500787
2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 90500758
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2644639
2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 90500757
2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 90500794
2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 90500697
2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylsulfanylphenyl)acetamide
CID 90500683
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 1265699
2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 90500773

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 90500738) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(CCc2nc3ccccc3s2)o1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is WYJNPTOCEXMWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S2/c26-18(22-10-13-5-6-15-16(9-13)28-12-27-15)11-30-21-25-24-19(29-21)7-8-20-23-14-3-1-2-4-17(14)31-20/h1-6,9H,7-8,10-12H2,(H,22,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 454.53 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 90500738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).