3-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one

C20H24N4O2S — CID 55464751

IUPAC3-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESCN(Cc1ccc(N2CCCCC2)cc1)Cn1nc(-c2cccs2)oc1=O
InChIInChI=1S/C20H24N4O2S/c1-22(15-24-20(25)26-19(21-24)18-6-5-13-27-18)14-16-7-9-17(10-8-16)23-11-3-2-4-12-23/h5-10,13H,2-4,11-12,14-15H2,1H3
InChIKeySKNGXVGTMZUUQM-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.64
Rot. Bonds6

About 3-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one

3-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (PubChem CID 55464751) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 3-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
PubChem CID55464751
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name3-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESCN(Cc1ccc(N2CCCCC2)cc1)Cn1nc(-c2cccs2)oc1=O
InChIInChI=1S/C20H24N4O2S/c1-22(15-24-20(25)26-19(21-24)18-6-5-13-27-18)14-16-7-9-17(10-8-16)23-11-3-2-4-12-23/h5-10,13H,2-4,11-12,14-15H2,1H3
InChIKeySKNGXVGTMZUUQM-UHFFFAOYSA-N
XLogP3.64
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 27056848
3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
CID 27393478
N-methyl-4-[[methyl-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]amino]methyl]benzamide
CID 36742051
3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 35946259
3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 35945329
5-(4-fluorophenyl)-3-[[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]-1,3,4-oxadiazol-2-one
CID 17491072
3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 17417779
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)acetamide
CID 38136081
3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 24514739
3-(2-phenylpropyl)-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 119033318
3-[(2S)-2-aminobutyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 95849400
N-methyl-N-(4-methylcyclohexyl)-2-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)acetamide
CID 38136010

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (CID 55464751) is 3-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is CN(Cc1ccc(N2CCCCC2)cc1)Cn1nc(-c2cccs2)oc1=O.
What is the InChIKey of 3-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The InChIKey is SKNGXVGTMZUUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-22(15-24-20(25)26-19(21-24)18-6-5-13-27-18)14-16-7-9-17(10-8-16)23-11-3-2-4-12-23/h5-10,13H,2-4,11-12,14-15H2,1H3.
What are the key properties of 3-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
3-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one has a molecular weight of 384.51 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 55464751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).