[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone

C23H23N5O2S — CID 90641829

IUPAC[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
SMILESCc1ccccc1-c1noc(CC2CCCN(C(=O)c3cc(-c4cccs4)[nH]n3)C2)n1
InChIInChI=1S/C23H23N5O2S/c1-15-6-2-3-8-17(15)22-24-21(30-27-22)12-16-7-4-10-28(14-16)23(29)19-13-18(25-26-19)20-9-5-11-31-20/h2-3,5-6,8-9,11,13,16H,4,7,10,12,14H2,1H3,(H,25,26)
InChIKeyXFXBPHVJQUNIKW-UHFFFAOYSA-N
MW433.54 g/mol
LogP4.59
Rot. Bonds5

About [3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone

[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 90641829) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is [3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID90641829
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
SMILESCc1ccccc1-c1noc(CC2CCCN(C(=O)c3cc(-c4cccs4)[nH]n3)C2)n1
InChIInChI=1S/C23H23N5O2S/c1-15-6-2-3-8-17(15)22-24-21(30-27-22)12-16-7-4-10-28(14-16)23(29)19-13-18(25-26-19)20-9-5-11-31-20/h2-3,5-6,8-9,11,13,16H,4,7,10,12,14H2,1H3,(H,25,26)
InChIKeyXFXBPHVJQUNIKW-UHFFFAOYSA-N
XLogP4.59
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 90641934
[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 90641830
[(3R)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 99993504
[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone
CID 90642014
2,1,3-benzothiadiazol-5-yl-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
CID 90641948
[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 90641947
3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 90642052
[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 91628654
3-[(3R)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 99992157
(5-chloro-2-methoxyphenyl)-[(3R)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
CID 99993374
1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 90641913
[5-(furan-2-yl)-1H-pyrazol-3-yl]-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 90642503

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone (CID 90641829) is [3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone is Cc1ccccc1-c1noc(CC2CCCN(C(=O)c3cc(-c4cccs4)[nH]n3)C2)n1.
What is the InChIKey of [3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is XFXBPHVJQUNIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-15-6-2-3-8-17(15)22-24-21(30-27-22)12-16-7-4-10-28(14-16)23(29)19-13-18(25-26-19)20-9-5-11-31-20/h2-3,5-6,8-9,11,13,16H,4,7,10,12,14H2,1H3,(H,25,26).
What are the key properties of [3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 433.54 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 90641829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).