2-(4-tert-butylphenoxy)-1-[(2R)-2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone

C22H25N3O3S — CID 92552698

IUPAC2-(4-tert-butylphenoxy)-1-[(2R)-2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESCC(C)(C)c1ccc(OCC(=O)N2CCC[C@@H]2c2nnc(-c3ccsc3)o2)cc1
InChIInChI=1S/C22H25N3O3S/c1-22(2,3)16-6-8-17(9-7-16)27-13-19(26)25-11-4-5-18(25)21-24-23-20(28-21)15-10-12-29-14-15/h6-10,12,14,18H,4-5,11,13H2,1-3H3/t18-/m1/s1
InChIKeySSFLTZDTOKNRGQ-GOSISDBHSA-N
MW411.53 g/mol
LogP4.84
Rot. Bonds5

About 2-(4-tert-butylphenoxy)-1-[(2R)-2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone

2-(4-tert-butylphenoxy)-1-[(2R)-2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 92552698) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-1-[(2R)-2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-1-[(2R)-2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID92552698
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name2-(4-tert-butylphenoxy)-1-[(2R)-2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESCC(C)(C)c1ccc(OCC(=O)N2CCC[C@@H]2c2nnc(-c3ccsc3)o2)cc1
InChIInChI=1S/C22H25N3O3S/c1-22(2,3)16-6-8-17(9-7-16)27-13-19(26)25-11-4-5-18(25)21-24-23-20(28-21)15-10-12-29-14-15/h6-10,12,14,18H,4-5,11,13H2,1-3H3/t18-/m1/s1
InChIKeySSFLTZDTOKNRGQ-GOSISDBHSA-N
XLogP4.84
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 92586495
2-(4-ethoxyphenoxy)-1-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone
CID 121114636
3-(3-fluorophenoxy)-1-[(2R)-2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 92568899
3-[2-oxo-2-[2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethyl]thieno[2,3-d]pyrimidin-4-one
CID 110217553
2-naphthalen-2-yloxy-1-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone
CID 121114633
1-[(3S)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 92569534
3-(4-chlorophenoxy)-1-[2-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 110217569
N-(4-ethoxyphenyl)-2-[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]acetamide
CID 121116741
2-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-5-thiophen-3-yl-1,3,4-oxadiazole
CID 110217557
3-methoxy-1-[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]propan-1-one
CID 92610969
ethyl 2-[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]acetate
CID 121116782
2-(2-fluorophenoxy)-1-[(3S)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone
CID 92573098

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-1-[(2R)-2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-tert-butylphenoxy)-1-[(2R)-2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone (CID 92552698) is 2-(4-tert-butylphenoxy)-1-[(2R)-2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-1-[(2R)-2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-tert-butylphenoxy)-1-[(2R)-2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone is CC(C)(C)c1ccc(OCC(=O)N2CCC[C@@H]2c2nnc(-c3ccsc3)o2)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-1-[(2R)-2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is SSFLTZDTOKNRGQ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-22(2,3)16-6-8-17(9-7-16)27-13-19(26)25-11-4-5-18(25)21-24-23-20(28-21)15-10-12-29-14-15/h6-10,12,14,18H,4-5,11,13H2,1-3H3/t18-/m1/s1.
What are the key properties of 2-(4-tert-butylphenoxy)-1-[(2R)-2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone?
2-(4-tert-butylphenoxy)-1-[(2R)-2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 411.53 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-1-[(2R)-2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 92552698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).