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

C31H41N5O4 — CID 43927781

IUPACN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
SMILESCOc1ccc(-c2noc(CN3CCC(C(=O)NCc4ccc(CN5CCCCCC5)cc4)CC3)n2)cc1OC
InChIInChI=1S/C31H41N5O4/c1-38-27-12-11-26(19-28(27)39-2)30-33-29(40-34-30)22-36-17-13-25(14-18-36)31(37)32-20-23-7-9-24(10-8-23)21-35-15-5-3-4-6-16-35/h7-12,19,25H,3-6,13-18,20-22H2,1-2H3,(H,32,37)
InChIKeyXGPBTYXUQMKVTB-UHFFFAOYSA-N
MW547.70 g/mol
LogP4.66
Rot. Bonds10

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

N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide (PubChem CID 43927781) has the molecular formula C31H41N5O4 and a molecular weight of 547.70 g/mol. Its IUPAC name is N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
PubChem CID43927781
Molecular FormulaC31H41N5O4
Molecular Weight547.70 g/mol
Exact Mass547.32
IUPAC NameN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
SMILESCOc1ccc(-c2noc(CN3CCC(C(=O)NCc4ccc(CN5CCCCCC5)cc4)CC3)n2)cc1OC
InChIInChI=1S/C31H41N5O4/c1-38-27-12-11-26(19-28(27)39-2)30-33-29(40-34-30)22-36-17-13-25(14-18-36)31(37)32-20-23-7-9-24(10-8-23)21-35-15-5-3-4-6-16-35/h7-12,19,25H,3-6,13-18,20-22H2,1-2H3,(H,32,37)
InChIKeyXGPBTYXUQMKVTB-UHFFFAOYSA-N
XLogP4.66
TPSA92.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.70
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 38151262
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 38151266
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38143303
N-[3-(azepan-1-yl)propyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 20922951
(3R)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 26772872
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-ethoxyphenyl)methyl]piperidine-3-carboxamide
CID 43931365
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 38115999
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide
CID 38150715
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(dimethylamino)propyl]piperidine-4-carboxamide
CID 38150611
N-(3,4-dimethoxyphenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 20922837
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(dipropylamino)ethyl]piperidine-4-carboxamide
CID 20922868
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 38142690

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide (CID 43927781) is N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide is COc1ccc(-c2noc(CN3CCC(C(=O)NCc4ccc(CN5CCCCCC5)cc4)CC3)n2)cc1OC.
What is the InChIKey of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?
The InChIKey is XGPBTYXUQMKVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O4/c1-38-27-12-11-26(19-28(27)39-2)30-33-29(40-34-30)22-36-17-13-25(14-18-36)31(37)32-20-23-7-9-24(10-8-23)21-35-15-5-3-4-6-16-35/h7-12,19,25H,3-6,13-18,20-22H2,1-2H3,(H,32,37).
What are the key properties of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide?
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide has a molecular weight of 547.70 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 43927781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).