1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one

C22H25N3O3S — CID 55690694

IUPAC1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESO=C(CCCc1nc(-c2cccs2)no1)N1CCC(C(O)c2ccccc2)CC1
InChIInChI=1S/C22H25N3O3S/c26-20(10-4-9-19-23-22(24-28-19)18-8-5-15-29-18)25-13-11-17(12-14-25)21(27)16-6-2-1-3-7-16/h1-3,5-8,15,17,21,27H,4,9-14H2
InChIKeyGTWWGPAUGVALLR-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.09
Rot. Bonds7

About 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one

1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one (PubChem CID 55690694) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
PubChem CID55690694
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESO=C(CCCc1nc(-c2cccs2)no1)N1CCC(C(O)c2ccccc2)CC1
InChIInChI=1S/C22H25N3O3S/c26-20(10-4-9-19-23-22(24-28-19)18-8-5-15-29-18)25-13-11-17(12-14-25)21(27)16-6-2-1-3-7-16/h1-3,5-8,15,17,21,27H,4,9-14H2
InChIKeyGTWWGPAUGVALLR-UHFFFAOYSA-N
XLogP4.09
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 119354596
(S)-phenyl-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methanol
CID 36669511
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butan-1-one
CID 55670430
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;hydrochloride
CID 119516889
(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]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 120749036
(3S)-N-phenyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]piperidine-3-carboxamide
CID 38936169
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one
CID 110891683
1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 18121597
4-methyl-1-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]pentan-1-one
CID 55446960
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 31107563
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 31107565

Frequently Asked Questions

What is the IUPAC name of 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one?
The IUPAC name of 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one (CID 55690694) is 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one.
What is the SMILES notation for 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one?
The canonical SMILES for 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one is O=C(CCCc1nc(-c2cccs2)no1)N1CCC(C(O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one?
The InChIKey is GTWWGPAUGVALLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c26-20(10-4-9-19-23-22(24-28-19)18-8-5-15-29-18)25-13-11-17(12-14-25)21(27)16-6-2-1-3-7-16/h1-3,5-8,15,17,21,27H,4,9-14H2.
What are the key properties of 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one?
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one has a molecular weight of 411.53 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one is sourced from PubChem (CID 55690694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).