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

C29H35Cl2N5O2 — CID 43934870

IUPAC1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
SMILESCC1CCN(Cc2cccc(CNC(=O)C3CCCN(Cc4nc(-c5ccc(Cl)cc5Cl)no4)C3)c2)CC1
InChIInChI=1S/C29H35Cl2N5O2/c1-20-9-12-35(13-10-20)17-22-5-2-4-21(14-22)16-32-29(37)23-6-3-11-36(18-23)19-27-33-28(34-38-27)25-8-7-24(30)15-26(25)31/h2,4-5,7-8,14-15,20,23H,3,6,9-13,16-19H2,1H3,(H,32,37)
InChIKeyZVNMKGKPJUGWBI-UHFFFAOYSA-N
MW556.54 g/mol
LogP5.80
Rot. Bonds8

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

1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide (PubChem CID 43934870) has the molecular formula C29H35Cl2N5O2 and a molecular weight of 556.54 g/mol. Its IUPAC name is 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
PubChem CID43934870
Molecular FormulaC29H35Cl2N5O2
Molecular Weight556.54 g/mol
Exact Mass555.22
IUPAC Name1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
SMILESCC1CCN(Cc2cccc(CNC(=O)C3CCCN(Cc4nc(-c5ccc(Cl)cc5Cl)no4)C3)c2)CC1
InChIInChI=1S/C29H35Cl2N5O2/c1-20-9-12-35(13-10-20)17-22-5-2-4-21(14-22)16-32-29(37)23-6-3-11-36(18-23)19-27-33-28(34-38-27)25-8-7-24(30)15-26(25)31/h2,4-5,7-8,14-15,20,23H,3,6,9-13,16-19H2,1H3,(H,32,37)
InChIKeyZVNMKGKPJUGWBI-UHFFFAOYSA-N
XLogP5.80
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.54
LogP ≤ 55.80
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-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43934860
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934025
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(3,4-diethoxyphenyl)methyl]piperidine-3-carboxamide
CID 43934718
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
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43933597
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
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
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 43931904
1-[(2,4-dichlorophenyl)methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917427
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 43934765
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43917396
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide
CID 43933910

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 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) is 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide is CC1CCN(Cc2cccc(CNC(=O)C3CCCN(Cc4nc(-c5ccc(Cl)cc5Cl)no4)C3)c2)CC1.
What is the InChIKey of 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is ZVNMKGKPJUGWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2N5O2/c1-20-9-12-35(13-10-20)17-22-5-2-4-21(14-22)16-32-29(37)23-6-3-11-36(18-23)19-27-33-28(34-38-27)25-8-7-24(30)15-26(25)31/h2,4-5,7-8,14-15,20,23H,3,6,9-13,16-19H2,1H3,(H,32,37).
What are the key properties of 1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide?
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 556.54 g/mol, XLogP of 5.80, 8 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-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43934870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).