N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide

C29H36ClN5O2 — CID 43934025

IUPACN-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1cccc(CN2CCCCCC2)c1)C1CCCN(Cc2nc(-c3ccccc3Cl)no2)C1
InChIInChI=1S/C29H36ClN5O2/c30-26-13-4-3-12-25(26)28-32-27(37-33-28)21-35-16-8-11-24(20-35)29(36)31-18-22-9-7-10-23(17-22)19-34-14-5-1-2-6-15-34/h3-4,7,9-10,12-13,17,24H,1-2,5-6,8,11,14-16,18-21H2,(H,31,36)
InChIKeyGBRIKYUMEYCNPY-UHFFFAOYSA-N
MW522.09 g/mol
LogP5.29
Rot. Bonds8

About N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide

N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (PubChem CID 43934025) has the molecular formula C29H36ClN5O2 and a molecular weight of 522.09 g/mol. Its IUPAC name is N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
PubChem CID43934025
Molecular FormulaC29H36ClN5O2
Molecular Weight522.09 g/mol
Exact Mass521.26
IUPAC NameN-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1cccc(CN2CCCCCC2)c1)C1CCCN(Cc2nc(-c3ccccc3Cl)no2)C1
InChIInChI=1S/C29H36ClN5O2/c30-26-13-4-3-12-25(26)28-32-27(37-33-28)21-35-16-8-11-24(20-35)29(36)31-18-22-9-7-10-23(17-22)19-34-14-5-1-2-6-15-34/h3-4,7,9-10,12-13,17,24H,1-2,5-6,8,11,14-16,18-21H2,(H,31,36)
InChIKeyGBRIKYUMEYCNPY-UHFFFAOYSA-N
XLogP5.29
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.09
LogP ≤ 55.29
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-[[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
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-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 38154883
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-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-3-carboxamide
CID 43933885
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-methoxy-4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
CID 43933871
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 43933934
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-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-pentylpiperidine-3-carboxamide
CID 43933796
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43917450

Frequently Asked Questions

What is the IUPAC name of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (CID 43934025) is N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is O=C(NCc1cccc(CN2CCCCCC2)c1)C1CCCN(Cc2nc(-c3ccccc3Cl)no2)C1.
What is the InChIKey of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
The InChIKey is GBRIKYUMEYCNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O2/c30-26-13-4-3-12-25(26)28-32-27(37-33-28)21-35-16-8-11-24(20-35)29(36)31-18-22-9-7-10-23(17-22)19-34-14-5-1-2-6-15-34/h3-4,7,9-10,12-13,17,24H,1-2,5-6,8,11,14-16,18-21H2,(H,31,36).
What are the key properties of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide has a molecular weight of 522.09 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43934025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).