N-benzyl-3-[3-[[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride

C28H36ClN5O5 — CID 146053002

IUPACN-benzyl-3-[3-[[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride
SMILESCOc1ccc(CC(=O)N2CCN(Cc3noc(CCC(=O)N(C)Cc4ccccc4)n3)CC2)cc1OC.Cl
InChIInChI=1S/C28H35N5O5.ClH/c1-31(19-21-7-5-4-6-8-21)27(34)12-11-26-29-25(30-38-26)20-32-13-15-33(16-14-32)28(35)18-22-9-10-23(36-2)24(17-22)37-3;/h4-10,17H,11-16,18-20H2,1-3H3;1H
InChIKeyNZEYTUCQKGPCFK-UHFFFAOYSA-N
MW558.08 g/mol
LogP2.99
Rot. Bonds11

About N-benzyl-3-[3-[[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride

N-benzyl-3-[3-[[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride (PubChem CID 146053002) has the molecular formula C28H36ClN5O5 and a molecular weight of 558.08 g/mol. Its IUPAC name is N-benzyl-3-[3-[[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-benzyl-3-[3-[[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride
PubChem CID146053002
Molecular FormulaC28H36ClN5O5
Molecular Weight558.08 g/mol
Exact Mass557.24
IUPAC NameN-benzyl-3-[3-[[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride
SMILESCOc1ccc(CC(=O)N2CCN(Cc3noc(CCC(=O)N(C)Cc4ccccc4)n3)CC2)cc1OC.Cl
InChIInChI=1S/C28H35N5O5.ClH/c1-31(19-21-7-5-4-6-8-21)27(34)12-11-26-29-25(30-38-26)20-32-13-15-33(16-14-32)28(35)18-22-9-10-23(36-2)24(17-22)37-3;/h4-10,17H,11-16,18-20H2,1-3H3;1H
InChIKeyNZEYTUCQKGPCFK-UHFFFAOYSA-N
XLogP2.99
TPSA101.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.08
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzyl-3-[3-[[4-(2-methoxybenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropanamide
CID 20918449
N-benzyl-N-methyl-3-[3-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 20918444
N-benzyl-3-[3-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropanamide
CID 20918448
N-benzyl-N-methyl-3-[3-[[4-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride
CID 146052997
N-benzyl-N-ethyl-3-[3-[(4-pentanoylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 20918424
2-(3,4-dimethoxyphenyl)-1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 110646397
1-(4-methylpiperidin-1-yl)-3-[3-[[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one
CID 46278464
2-(3,4-dimethoxyphenyl)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone
CID 38443949
N-ethyl-3-[3-[(4-pentanoylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide
CID 20918557
2-(2-methoxyphenoxy)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 56803236
2-(3,4-dimethoxyphenyl)-1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110646485
N-benzyl-N-ethyl-3-[3-[[4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride
CID 146052986

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[3-[[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride?
The IUPAC name of N-benzyl-3-[3-[[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride (CID 146053002) is N-benzyl-3-[3-[[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride.
What is the SMILES notation for N-benzyl-3-[3-[[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride?
The canonical SMILES for N-benzyl-3-[3-[[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride is COc1ccc(CC(=O)N2CCN(Cc3noc(CCC(=O)N(C)Cc4ccccc4)n3)CC2)cc1OC.Cl.
What is the InChIKey of N-benzyl-3-[3-[[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride?
The InChIKey is NZEYTUCQKGPCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5.ClH/c1-31(19-21-7-5-4-6-8-21)27(34)12-11-26-29-25(30-38-26)20-32-13-15-33(16-14-32)28(35)18-22-9-10-23(36-2)24(17-22)37-3;/h4-10,17H,11-16,18-20H2,1-3H3;1H.
What are the key properties of N-benzyl-3-[3-[[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride?
N-benzyl-3-[3-[[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride has a molecular weight of 558.08 g/mol, XLogP of 2.99, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[3-[[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride is sourced from PubChem (CID 146053002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).