[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2,6-dimethoxyphenyl)methanone

C22H22ClN3O4 — CID 42764576

IUPAC[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCCC(c2nc(-c3cccc(Cl)c3)no2)C1
InChIInChI=1S/C22H22ClN3O4/c1-28-17-9-4-10-18(29-2)19(17)22(27)26-11-5-7-15(13-26)21-24-20(25-30-21)14-6-3-8-16(23)12-14/h3-4,6,8-10,12,15H,5,7,11,13H2,1-2H3
InChIKeyCTWPBKVMSHBSCR-UHFFFAOYSA-N
MW427.89 g/mol
LogP4.43
Rot. Bonds5

About [3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2,6-dimethoxyphenyl)methanone

[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2,6-dimethoxyphenyl)methanone (PubChem CID 42764576) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is [3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2,6-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2,6-dimethoxyphenyl)methanone
PubChem CID42764576
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCCC(c2nc(-c3cccc(Cl)c3)no2)C1
InChIInChI=1S/C22H22ClN3O4/c1-28-17-9-4-10-18(29-2)19(17)22(27)26-11-5-7-15(13-26)21-24-20(25-30-21)14-6-3-8-16(23)12-14/h3-4,6,8-10,12,15H,5,7,11,13H2,1-2H3
InChIKeyCTWPBKVMSHBSCR-UHFFFAOYSA-N
XLogP4.43
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 42760479
(2,6-dimethoxyphenyl)-[(3S)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1454269
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 4037209
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide
CID 3989669
[(3S)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethylphenyl)methanone
CID 7201957
(2,6-difluorophenyl)-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3226083
[(3R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethylphenyl)methanone
CID 7201958
[(3S)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclopropylmethanone
CID 7216459
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 70316849
(3-chlorophenyl)-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3912451
[(3S)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclobutylmethanone
CID 812500
N-[2-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 70313533

Frequently Asked Questions

What is the IUPAC name of [3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2,6-dimethoxyphenyl)methanone?
The IUPAC name of [3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2,6-dimethoxyphenyl)methanone (CID 42764576) is [3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2,6-dimethoxyphenyl)methanone.
What is the SMILES notation for [3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2,6-dimethoxyphenyl)methanone?
The canonical SMILES for [3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2,6-dimethoxyphenyl)methanone is COc1cccc(OC)c1C(=O)N1CCCC(c2nc(-c3cccc(Cl)c3)no2)C1.
What is the InChIKey of [3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2,6-dimethoxyphenyl)methanone?
The InChIKey is CTWPBKVMSHBSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-28-17-9-4-10-18(29-2)19(17)22(27)26-11-5-7-15(13-26)21-24-20(25-30-21)14-6-3-8-16(23)12-14/h3-4,6,8-10,12,15H,5,7,11,13H2,1-2H3.
What are the key properties of [3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2,6-dimethoxyphenyl)methanone?
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2,6-dimethoxyphenyl)methanone has a molecular weight of 427.89 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2,6-dimethoxyphenyl)methanone is sourced from PubChem (CID 42764576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).