3-(1,3-benzothiazol-2-yl)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one

C22H20N4O2S — CID 91915221

IUPAC3-(1,3-benzothiazol-2-yl)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2s1)N1CCC(c2noc(-c3ccccc3)n2)C1
InChIInChI=1S/C22H20N4O2S/c27-20(11-10-19-23-17-8-4-5-9-18(17)29-19)26-13-12-16(14-26)21-24-22(28-25-21)15-6-2-1-3-7-15/h1-9,16H,10-14H2
InChIKeyAULBZCAPVGNYBG-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.30
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one

3-(1,3-benzothiazol-2-yl)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 91915221) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID91915221
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2s1)N1CCC(c2noc(-c3ccccc3)n2)C1
InChIInChI=1S/C22H20N4O2S/c27-20(11-10-19-23-17-8-4-5-9-18(17)29-19)26-13-12-16(14-26)21-24-22(28-25-21)15-6-2-1-3-7-15/h1-9,16H,10-14H2
InChIKeyAULBZCAPVGNYBG-UHFFFAOYSA-N
XLogP4.30
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one (CID 91915221) is 3-(1,3-benzothiazol-2-yl)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one is O=C(CCc1nc2ccccc2s1)N1CCC(c2noc(-c3ccccc3)n2)C1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is AULBZCAPVGNYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c27-20(11-10-19-23-17-8-4-5-9-18(17)29-19)26-13-12-16(14-26)21-24-22(28-25-21)15-6-2-1-3-7-15/h1-9,16H,10-14H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one?
3-(1,3-benzothiazol-2-yl)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 404.50 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 91915221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).