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

C22H21N5O2S — CID 90641948

IUPAC2,1,3-benzothiadiazol-5-yl-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
SMILESCc1ccccc1-c1noc(CC2CCCN(C(=O)c3ccc4nsnc4c3)C2)n1
InChIInChI=1S/C22H21N5O2S/c1-14-5-2-3-7-17(14)21-23-20(29-24-21)11-15-6-4-10-27(13-15)22(28)16-8-9-18-19(12-16)26-30-25-18/h2-3,5,7-9,12,15H,4,6,10-11,13H2,1H3
InChIKeyHBWUZNHNGYJAIB-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.14
Rot. Bonds4

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

2,1,3-benzothiadiazol-5-yl-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone (PubChem CID 90641948) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2,1,3-benzothiadiazol-5-yl-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,1,3-benzothiadiazol-5-yl-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
PubChem CID90641948
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name2,1,3-benzothiadiazol-5-yl-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
SMILESCc1ccccc1-c1noc(CC2CCCN(C(=O)c3ccc4nsnc4c3)C2)n1
InChIInChI=1S/C22H21N5O2S/c1-14-5-2-3-7-17(14)21-23-20(29-24-21)11-15-6-4-10-27(13-15)22(28)16-8-9-18-19(12-16)26-30-25-18/h2-3,5,7-9,12,15H,4,6,10-11,13H2,1H3
InChIKeyHBWUZNHNGYJAIB-UHFFFAOYSA-N
XLogP4.14
TPSA85.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 91628654
[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone
CID 90642014
[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 90641934
[(3S)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 99993534
[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
[(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]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 90641830
(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
[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
N-(3,5-dimethoxyphenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxamide
CID 90642051

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazol-5-yl-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of 2,1,3-benzothiadiazol-5-yl-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone (CID 90641948) is 2,1,3-benzothiadiazol-5-yl-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for 2,1,3-benzothiadiazol-5-yl-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for 2,1,3-benzothiadiazol-5-yl-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone is Cc1ccccc1-c1noc(CC2CCCN(C(=O)c3ccc4nsnc4c3)C2)n1.
What is the InChIKey of 2,1,3-benzothiadiazol-5-yl-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is HBWUZNHNGYJAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-14-5-2-3-7-17(14)21-23-20(29-24-21)11-15-6-4-10-27(13-15)22(28)16-8-9-18-19(12-16)26-30-25-18/h2-3,5,7-9,12,15H,4,6,10-11,13H2,1H3.
What are the key properties of 2,1,3-benzothiadiazol-5-yl-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone?
2,1,3-benzothiadiazol-5-yl-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 419.51 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzothiadiazol-5-yl-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 90641948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).