1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one

C20H22N4O2S — CID 120749036

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESN[C@@H]1CN(C(=O)CCCc2nc(-c3cccs3)no2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H22N4O2S/c21-16-13-24(12-15(16)14-6-2-1-3-7-14)19(25)10-4-9-18-22-20(23-26-18)17-8-5-11-27-17/h1-3,5-8,11,15-16H,4,9-10,12-13,21H2/t15-,16+/m0/s1
InChIKeyXHMBUPMSOUKZEU-JKSUJKDBSA-N
MW382.49 g/mol
LogP3.07
Rot. Bonds6

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one (PubChem CID 120749036) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
PubChem CID120749036
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESN[C@@H]1CN(C(=O)CCCc2nc(-c3cccs3)no2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H22N4O2S/c21-16-13-24(12-15(16)14-6-2-1-3-7-14)19(25)10-4-9-18-22-20(23-26-18)17-8-5-11-27-17/h1-3,5-8,11,15-16H,4,9-10,12-13,21H2/t15-,16+/m0/s1
InChIKeyXHMBUPMSOUKZEU-JKSUJKDBSA-N
XLogP3.07
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride
CID 120747963
1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 119354596
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 120747962
(3R,4R)-4-cyclopropyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 120979306
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride
CID 120746666
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 120748668
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 55690694
(3S)-N-phenyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]piperidine-3-carboxamide
CID 38936169
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride
CID 120807462
(3S,4R)-4-phenyl-1-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-amine
CID 120760924
4-methyl-1-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]pentan-1-one
CID 55446960
N-(2-aminoethyl)-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]piperidine-3-carboxamide;hydrochloride
CID 119482272

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one (CID 120749036) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one is N[C@@H]1CN(C(=O)CCCc2nc(-c3cccs3)no2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one?
The InChIKey is XHMBUPMSOUKZEU-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H22N4O2S/c21-16-13-24(12-15(16)14-6-2-1-3-7-14)19(25)10-4-9-18-22-20(23-26-18)17-8-5-11-27-17/h1-3,5-8,11,15-16H,4,9-10,12-13,21H2/t15-,16+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one has a molecular weight of 382.49 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one is sourced from PubChem (CID 120749036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).