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

C21H18N4O3S — CID 41105391

IUPAC3-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one
SMILESO=C(Cn1nc(-c2ccccc2)oc1=O)N1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C21H18N4O3S/c26-18(13-25-21(27)28-19(23-25)14-7-2-1-3-8-14)24-12-6-10-16(24)20-22-15-9-4-5-11-17(15)29-20/h1-5,7-9,11,16H,6,10,12-13H2/t16-/m1/s1
InChIKeyHMTZZGABIJAPCV-MRXNPFEDSA-N
MW406.47 g/mol
LogP3.48
Rot. Bonds4

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

3-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one (PubChem CID 41105391) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 3-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one
PubChem CID41105391
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name3-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one
SMILESO=C(Cn1nc(-c2ccccc2)oc1=O)N1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C21H18N4O3S/c26-18(13-25-21(27)28-19(23-25)14-7-2-1-3-8-14)24-12-6-10-16(24)20-22-15-9-4-5-11-17(15)29-20/h1-5,7-9,11,16H,6,10,12-13H2/t16-/m1/s1
InChIKeyHMTZZGABIJAPCV-MRXNPFEDSA-N
XLogP3.48
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one
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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one (CID 41105391) is 3-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one is O=C(Cn1nc(-c2ccccc2)oc1=O)N1CCC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of 3-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one?
The InChIKey is HMTZZGABIJAPCV-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H18N4O3S/c26-18(13-25-21(27)28-19(23-25)14-7-2-1-3-8-14)24-12-6-10-16(24)20-22-15-9-4-5-11-17(15)29-20/h1-5,7-9,11,16H,6,10,12-13H2/t16-/m1/s1.
What are the key properties of 3-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one?
3-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one has a molecular weight of 406.47 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 41105391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).