1-[1-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-3-methylbutan-1-one

C20H26ClN3O2 — CID 45201740

IUPAC1-[1-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)C1CCCN(Cc2nc(Cc3ccccc3Cl)no2)C1
InChIInChI=1S/C20H26ClN3O2/c1-14(2)10-18(25)16-7-5-9-24(12-16)13-20-22-19(23-26-20)11-15-6-3-4-8-17(15)21/h3-4,6,8,14,16H,5,7,9-13H2,1-2H3
InChIKeyFJTNMCVQAZWMEH-UHFFFAOYSA-N
MW375.90 g/mol
LogP4.14
Rot. Bonds7

About 1-[1-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-3-methylbutan-1-one

1-[1-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-3-methylbutan-1-one (PubChem CID 45201740) has the molecular formula C20H26ClN3O2 and a molecular weight of 375.90 g/mol. Its IUPAC name is 1-[1-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[1-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-3-methylbutan-1-one
PubChem CID45201740
Molecular FormulaC20H26ClN3O2
Molecular Weight375.90 g/mol
Exact Mass375.17
IUPAC Name1-[1-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)C1CCCN(Cc2nc(Cc3ccccc3Cl)no2)C1
InChIInChI=1S/C20H26ClN3O2/c1-14(2)10-18(25)16-7-5-9-24(12-16)13-20-22-19(23-26-20)11-15-6-3-4-8-17(15)21/h3-4,6,8,14,16H,5,7,9-13H2,1-2H3
InChIKeyFJTNMCVQAZWMEH-UHFFFAOYSA-N
XLogP4.14
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-2-phenylethanone
CID 95728184
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 43933632
[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 43933638
1-[1-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]ethanol
CID 110020364
1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-1-one
CID 155674278
1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxylic acid
CID 43440669
[(3S)-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethanone
CID 26408898
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 43933937
1-[(3R)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-3-phenylpropan-1-one
CID 25448073
N-[(2-chlorophenyl)methyl]-3-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]propanamide
CID 72856039
1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 43918490
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-6-propan-2-ylphenyl)piperidine-3-carboxamide
CID 43933801

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[1-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-3-methylbutan-1-one (CID 45201740) is 1-[1-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[1-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[1-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-3-methylbutan-1-one is CC(C)CC(=O)C1CCCN(Cc2nc(Cc3ccccc3Cl)no2)C1.
What is the InChIKey of 1-[1-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-3-methylbutan-1-one?
The InChIKey is FJTNMCVQAZWMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2/c1-14(2)10-18(25)16-7-5-9-24(12-16)13-20-22-19(23-26-20)11-15-6-3-4-8-17(15)21/h3-4,6,8,14,16H,5,7,9-13H2,1-2H3.
What are the key properties of 1-[1-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-3-methylbutan-1-one?
1-[1-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-3-methylbutan-1-one has a molecular weight of 375.90 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-3-methylbutan-1-one is sourced from PubChem (CID 45201740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).