2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone

C21H23ClN4O2 — CID 86889600

IUPAC2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN2CCCC(c3nc(-c4ccc(Cl)cc4)no3)C2)c(C)[nH]1
InChIInChI=1S/C21H23ClN4O2/c1-13-10-18(14(2)23-13)19(27)12-26-9-3-4-16(11-26)21-24-20(25-28-21)15-5-7-17(22)8-6-15/h5-8,10,16,23H,3-4,9,11-12H2,1-2H3
InChIKeyIWDVXBQVFALFCI-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.40
Rot. Bonds5

About 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone

2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone (PubChem CID 86889600) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
PubChem CID86889600
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN2CCCC(c3nc(-c4ccc(Cl)cc4)no3)C2)c(C)[nH]1
InChIInChI=1S/C21H23ClN4O2/c1-13-10-18(14(2)23-13)19(27)12-26-9-3-4-16(11-26)21-24-20(25-28-21)15-5-7-17(22)8-6-15/h5-8,10,16,23H,3-4,9,11-12H2,1-2H3
InChIKeyIWDVXBQVFALFCI-UHFFFAOYSA-N
XLogP4.40
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propanoic acid
CID 119921434
3-(4-chlorophenyl)-5-[(3R)-1-methylpiperidin-3-yl]-1,2,4-oxadiazole
CID 95276072
3-(4-chlorophenyl)-5-[1-(piperidin-4-ylmethyl)piperidin-3-yl]-1,2,4-oxadiazole
CID 119931294
2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 119314824
[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclopropylmethanone
CID 3294167
1-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 812533
2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-(2-phenylethyl)acetamide
CID 86881982
1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 3953724
(3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethylphenyl)piperidine-1-carboxamide
CID 7283792
1-[(3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methoxyethanone
CID 812534
(2,5-dimethyl-1H-pyrrol-3-yl)-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 154770708
(2R)-2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 119314838

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The IUPAC name of 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone (CID 86889600) is 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone is Cc1cc(C(=O)CN2CCCC(c3nc(-c4ccc(Cl)cc4)no3)C2)c(C)[nH]1.
What is the InChIKey of 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The InChIKey is IWDVXBQVFALFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-13-10-18(14(2)23-13)19(27)12-26-9-3-4-16(11-26)21-24-20(25-28-21)15-5-7-17(22)8-6-15/h5-8,10,16,23H,3-4,9,11-12H2,1-2H3.
What are the key properties of 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone has a molecular weight of 398.89 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 86889600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).