2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone

C24H25N5O2S2 — CID 90500709

IUPAC2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone
SMILESO=C(CSc1nnc(CCc2nc3ccccc3s2)o1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H25N5O2S2/c30-23(29-14-12-28(13-15-29)16-18-6-2-1-3-7-18)17-32-24-27-26-21(31-24)10-11-22-25-19-8-4-5-9-20(19)33-22/h1-9H,10-17H2
InChIKeyURQVSNPMUVYQFZ-UHFFFAOYSA-N
MW479.63 g/mol
LogP3.90
Rot. Bonds8

About 2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone

2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone (PubChem CID 90500709) has the molecular formula C24H25N5O2S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone
PubChem CID90500709
Molecular FormulaC24H25N5O2S2
Molecular Weight479.63 g/mol
Exact Mass479.14
IUPAC Name2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone
SMILESO=C(CSc1nnc(CCc2nc3ccccc3s2)o1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H25N5O2S2/c30-23(29-14-12-28(13-15-29)16-18-6-2-1-3-7-18)17-32-24-27-26-21(31-24)10-11-22-25-19-8-4-5-9-20(19)33-22/h1-9H,10-17H2
InChIKeyURQVSNPMUVYQFZ-UHFFFAOYSA-N
XLogP3.90
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 90500697
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 17428111
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-[(2-chlorophenyl)methyl]acetamide
CID 90500734
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-(2-ethylphenyl)acetamide
CID 90500757
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-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 90500738
3-(1,3-benzothiazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 17465876
2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 90500794
1-(4-benzylpiperazin-1-yl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 8663343
3-(1,3-benzothiazol-2-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 9180739

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]-1-(4-benzylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone (CID 90500709) is 2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone is O=C(CSc1nnc(CCc2nc3ccccc3s2)o1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone?
The InChIKey is URQVSNPMUVYQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S2/c30-23(29-14-12-28(13-15-29)16-18-6-2-1-3-7-18)17-32-24-27-26-21(31-24)10-11-22-25-19-8-4-5-9-20(19)33-22/h1-9H,10-17H2.
What are the key properties of 2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone?
2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone has a molecular weight of 479.63 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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]-1-(4-benzylpiperazin-1-yl)ethanone is sourced from PubChem (CID 90500709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).