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

C17H16N6O3S2 — CID 90500893

IUPAC2-[[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
SMILESCc1noc(CNC(=O)CSc2nnc(CCc3nc4ccccc4s3)o2)n1
InChIInChI=1S/C17H16N6O3S2/c1-10-19-15(26-23-10)8-18-13(24)9-27-17-22-21-14(25-17)6-7-16-20-11-4-2-3-5-12(11)28-16/h2-5H,6-9H2,1H3,(H,18,24)
InChIKeyDTAFBKDSRNWHTE-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.56
Rot. Bonds8

About 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

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 (PubChem CID 90500893) has the molecular formula C17H16N6O3S2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID90500893
Molecular FormulaC17H16N6O3S2
Molecular Weight416.49 g/mol
Exact Mass416.07
IUPAC Name2-[[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
SMILESCc1noc(CNC(=O)CSc2nnc(CCc3nc4ccccc4s3)o2)n1
InChIInChI=1S/C17H16N6O3S2/c1-10-19-15(26-23-10)8-18-13(24)9-27-17-22-21-14(25-17)6-7-16-20-11-4-2-3-5-12(11)28-16/h2-5H,6-9H2,1H3,(H,18,24)
InChIKeyDTAFBKDSRNWHTE-UHFFFAOYSA-N
XLogP2.56
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 90500734
2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2,4-difluorophenyl)methyl]acetamide
CID 90500873
2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 90500787
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
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]-N-(2-ethylphenyl)acetamide
CID 90500757
2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 90500758
2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylsulfanylphenyl)acetamide
CID 90500683
2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 90500773
ethyl 2-[[2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 90500891
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]-1-(4-benzylpiperazin-1-yl)ethanone
CID 90500709

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1noc(CNC(=O)CSc2nnc(CCc3nc4ccccc4s3)o2)n1.
What is the InChIKey of 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?
The InChIKey is DTAFBKDSRNWHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3S2/c1-10-19-15(26-23-10)8-18-13(24)9-27-17-22-21-14(25-17)6-7-16-20-11-4-2-3-5-12(11)28-16/h2-5H,6-9H2,1H3,(H,18,24).
What are the key properties of 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?
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 has a molecular weight of 416.49 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90500893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).