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

C17H18N4O2S2 — CID 90500697

IUPAC2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnc(CCc2nc3ccccc3s2)o1)N1CCCC1
InChIInChI=1S/C17H18N4O2S2/c22-16(21-9-3-4-10-21)11-24-17-20-19-14(23-17)7-8-15-18-12-5-1-2-6-13(12)25-15/h1-2,5-6H,3-4,7-11H2
InChIKeyBIYCBTVVGZGAHZ-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.18
Rot. Bonds6

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

2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 90500697) has the molecular formula C17H18N4O2S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID90500697
Molecular FormulaC17H18N4O2S2
Molecular Weight374.49 g/mol
Exact Mass374.09
IUPAC Name2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnc(CCc2nc3ccccc3s2)o1)N1CCCC1
InChIInChI=1S/C17H18N4O2S2/c22-16(21-9-3-4-10-21)11-24-17-20-19-14(23-17)7-8-15-18-12-5-1-2-6-13(12)25-15/h1-2,5-6H,3-4,7-11H2
InChIKeyBIYCBTVVGZGAHZ-UHFFFAOYSA-N
XLogP3.18
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone
CID 90500709
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
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
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-(3,4-dimethylphenyl)acetamide
CID 90500794
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
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-ethoxyphenyl)acetamide
CID 90500773
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

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-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 90500697) is 2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is O=C(CSc1nnc(CCc2nc3ccccc3s2)o1)N1CCCC1.
What is the InChIKey of 2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is BIYCBTVVGZGAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S2/c22-16(21-9-3-4-10-21)11-24-17-20-19-14(23-17)7-8-15-18-12-5-1-2-6-13(12)25-15/h1-2,5-6H,3-4,7-11H2.
What are the key properties of 2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 374.49 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-pyrrolidin-1-ylethanone is sourced from PubChem (CID 90500697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).