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

C27H28Cl2N6O2 — CID 43928583

IUPAC1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
SMILESCc1nccn1Cc1cccc(CNC(=O)C2CCN(Cc3nc(-c4ccc(Cl)cc4Cl)no3)CC2)c1
InChIInChI=1S/C27H28Cl2N6O2/c1-18-30-9-12-35(18)16-20-4-2-3-19(13-20)15-31-27(36)21-7-10-34(11-8-21)17-25-32-26(33-37-25)23-6-5-22(28)14-24(23)29/h2-6,9,12-14,21H,7-8,10-11,15-17H2,1H3,(H,31,36)
InChIKeyAPOLKHPKAGDERZ-UHFFFAOYSA-N
MW539.47 g/mol
LogP5.13
Rot. Bonds8

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

1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide (PubChem CID 43928583) has the molecular formula C27H28Cl2N6O2 and a molecular weight of 539.47 g/mol. Its IUPAC name is 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
PubChem CID43928583
Molecular FormulaC27H28Cl2N6O2
Molecular Weight539.47 g/mol
Exact Mass538.17
IUPAC Name1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
SMILESCc1nccn1Cc1cccc(CNC(=O)C2CCN(Cc3nc(-c4ccc(Cl)cc4Cl)no3)CC2)c1
InChIInChI=1S/C27H28Cl2N6O2/c1-18-30-9-12-35(18)16-20-4-2-3-19(13-20)15-31-27(36)21-7-10-34(11-8-21)17-25-32-26(33-37-25)23-6-5-22(28)14-24(23)29/h2-6,9,12-14,21H,7-8,10-11,15-17H2,1H3,(H,31,36)
InChIKeyAPOLKHPKAGDERZ-UHFFFAOYSA-N
XLogP5.13
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.47
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917722
N-[(2-chlorophenyl)methyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43928340
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 43934870
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 38154935
N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 43917632
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 43934018
1-[(4-fluorophenyl)methyl]-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917812
N-cyclopropyl-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43928283
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide
CID 43928450
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 43928557
N-(4-chlorophenyl)-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43928217
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43928311

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide (CID 43928583) is 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide is Cc1nccn1Cc1cccc(CNC(=O)C2CCN(Cc3nc(-c4ccc(Cl)cc4Cl)no3)CC2)c1.
What is the InChIKey of 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is APOLKHPKAGDERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N6O2/c1-18-30-9-12-35(18)16-20-4-2-3-19(13-20)15-31-27(36)21-7-10-34(11-8-21)17-25-32-26(33-37-25)23-6-5-22(28)14-24(23)29/h2-6,9,12-14,21H,7-8,10-11,15-17H2,1H3,(H,31,36).
What are the key properties of 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide?
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 539.47 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 43928583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).