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

C27H32Cl2N4O3 — CID 43934794

IUPAC1-[[3-(2,4-dichlorophenyl)-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(-c4ccc(Cl)cc4Cl)no3)C2)cc1
InChIInChI=1S/C27H32Cl2N4O3/c1-17(2)13-24(18-6-9-21(35-3)10-7-18)30-27(34)19-5-4-12-33(15-19)16-25-31-26(32-36-25)22-11-8-20(28)14-23(22)29/h6-11,14,17,19,24H,4-5,12-13,15-16H2,1-3H3,(H,30,34)
InChIKeyUEMCDARDBZCIQZ-UHFFFAOYSA-N
MW531.48 g/mol
LogP6.17
Rot. Bonds9

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

1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide (PubChem CID 43934794) has the molecular formula C27H32Cl2N4O3 and a molecular weight of 531.48 g/mol. Its IUPAC name is 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide
PubChem CID43934794
Molecular FormulaC27H32Cl2N4O3
Molecular Weight531.48 g/mol
Exact Mass530.19
IUPAC Name1-[[3-(2,4-dichlorophenyl)-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(-c4ccc(Cl)cc4Cl)no3)C2)cc1
InChIInChI=1S/C27H32Cl2N4O3/c1-17(2)13-24(18-6-9-21(35-3)10-7-18)30-27(34)19-5-4-12-33(15-19)16-25-31-26(32-36-25)22-11-8-20(28)14-23(22)29/h6-11,14,17,19,24H,4-5,12-13,15-16H2,1-3H3,(H,30,34)
InChIKeyUEMCDARDBZCIQZ-UHFFFAOYSA-N
XLogP6.17
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.48
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide
CID 43933946
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 43934524
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 43933936
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(1-phenoxypropan-2-yl)piperidine-3-carboxamide
CID 43934885
1-[(2-chlorophenyl)methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide
CID 46776614
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-methyl-1-(2-methylphenyl)propyl]piperidine-3-carboxamide
CID 43934882
N-[1-(4-methoxyphenyl)propyl]-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929760
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 43934529
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 43934765
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43934860
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 43933937
ethyl 3-[[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
CID 43934749

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide (CID 43934794) is 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-(2,4-dichlorophenyl)-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(-c4ccc(Cl)cc4Cl)no3)C2)cc1.
What is the InChIKey of 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide?
The InChIKey is UEMCDARDBZCIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N4O3/c1-17(2)13-24(18-6-9-21(35-3)10-7-18)30-27(34)19-5-4-12-33(15-19)16-25-31-26(32-36-25)22-11-8-20(28)14-23(22)29/h6-11,14,17,19,24H,4-5,12-13,15-16H2,1-3H3,(H,30,34).
What are the key properties of 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide?
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide has a molecular weight of 531.48 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide is sourced from PubChem (CID 43934794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).