1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide

C27H33ClN4O3 — CID 43933946

IUPAC1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide
SMILESCOc1ccc(C(CC(C)C)NC(=O)C2CCCN(Cc3nc(-c4ccccc4Cl)no3)C2)cc1
InChIInChI=1S/C27H33ClN4O3/c1-18(2)15-24(19-10-12-21(34-3)13-11-19)29-27(33)20-7-6-14-32(16-20)17-25-30-26(31-35-25)22-8-4-5-9-23(22)28/h4-5,8-13,18,20,24H,6-7,14-17H2,1-3H3,(H,29,33)
InChIKeyXNGMFWOLLAIYEW-UHFFFAOYSA-N
MW497.04 g/mol
LogP5.51
Rot. Bonds9

About 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide

1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide (PubChem CID 43933946) has the molecular formula C27H33ClN4O3 and a molecular weight of 497.04 g/mol. Its IUPAC name is 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide
PubChem CID43933946
Molecular FormulaC27H33ClN4O3
Molecular Weight497.04 g/mol
Exact Mass496.22
IUPAC Name1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide
SMILESCOc1ccc(C(CC(C)C)NC(=O)C2CCCN(Cc3nc(-c4ccccc4Cl)no3)C2)cc1
InChIInChI=1S/C27H33ClN4O3/c1-18(2)15-24(19-10-12-21(34-3)13-11-19)29-27(33)20-7-6-14-32(16-20)17-25-30-26(31-35-25)22-8-4-5-9-23(22)28/h4-5,8-13,18,20,24H,6-7,14-17H2,1-3H3,(H,29,33)
InChIKeyXNGMFWOLLAIYEW-UHFFFAOYSA-N
XLogP5.51
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.04
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide
CID 43934794
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 43933936
1-[(2-chlorophenyl)methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide
CID 46776614
N-[1-(4-methoxyphenyl)propyl]-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929760
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 43933937
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]-N-[(3-methylphenyl)-phenylmethyl]piperidine-3-carboxamide
CID 43934003
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-pentylpiperidine-3-carboxamide
CID 43933796
methyl 4-[[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
CID 43933682
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(1-phenoxypropan-2-yl)piperidine-3-carboxamide
CID 43934885
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 43933707
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 43934524

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide (CID 43933946) is 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide is COc1ccc(C(CC(C)C)NC(=O)C2CCCN(Cc3nc(-c4ccccc4Cl)no3)C2)cc1.
What is the InChIKey of 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide?
The InChIKey is XNGMFWOLLAIYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O3/c1-18(2)15-24(19-10-12-21(34-3)13-11-19)29-27(33)20-7-6-14-32(16-20)17-25-30-26(31-35-25)22-8-4-5-9-23(22)28/h4-5,8-13,18,20,24H,6-7,14-17H2,1-3H3,(H,29,33).
What are the key properties of 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide?
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide has a molecular weight of 497.04 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide is sourced from PubChem (CID 43933946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).