ethyl 2-[[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbonyl]amino]acetate

C18H22ClN5O4 — CID 42692153

IUPACethyl 2-[[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCN(Cc2noc(-c3ccccc3Cl)n2)CC1
InChIInChI=1S/C18H22ClN5O4/c1-2-27-16(25)11-20-18(26)24-9-7-23(8-10-24)12-15-21-17(28-22-15)13-5-3-4-6-14(13)19/h3-6H,2,7-12H2,1H3,(H,20,26)
InChIKeyALLTVHBKVADBEE-UHFFFAOYSA-N
MW407.86 g/mol
LogP1.78
Rot. Bonds6

About ethyl 2-[[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbonyl]amino]acetate

ethyl 2-[[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbonyl]amino]acetate (PubChem CID 42692153) has the molecular formula C18H22ClN5O4 and a molecular weight of 407.86 g/mol. Its IUPAC name is ethyl 2-[[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbonyl]amino]acetate
PubChem CID42692153
Molecular FormulaC18H22ClN5O4
Molecular Weight407.86 g/mol
Exact Mass407.14
IUPAC Nameethyl 2-[[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCN(Cc2noc(-c3ccccc3Cl)n2)CC1
InChIInChI=1S/C18H22ClN5O4/c1-2-27-16(25)11-20-18(26)24-9-7-23(8-10-24)12-15-21-17(28-22-15)13-5-3-4-6-14(13)19/h3-6H,2,7-12H2,1H3,(H,20,26)
InChIKeyALLTVHBKVADBEE-UHFFFAOYSA-N
XLogP1.78
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbonyl]amino]acetate 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-[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]butan-1-one
CID 42879655
ethyl 6-[[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepane-1-carbonyl]amino]hexanoate
CID 3699882
1-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3,4-diol
CID 106672141
ethyl 2-[[4-[[5-(2-methoxyphenyl)-1-benzofuran-2-yl]methyl]piperazine-1-carbonyl]amino]acetate
CID 24736149
5-(2-chlorophenyl)-3-[[(3R)-3-methylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 104975780
ethyl 4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate chloride
CID 53352461
1-[4-[[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 42691922
1-[4-[[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 42691917
N-(2,6-dichlorophenyl)-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxamide
CID 42692200
ethyl 4-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 159893934
ethyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 10045540
N-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-4-methylpiperazine-1-carboxamide
CID 122569549

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbonyl]amino]acetate (CID 42692153) is ethyl 2-[[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCN(Cc2noc(-c3ccccc3Cl)n2)CC1.
What is the InChIKey of ethyl 2-[[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbonyl]amino]acetate?
The InChIKey is ALLTVHBKVADBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O4/c1-2-27-16(25)11-20-18(26)24-9-7-23(8-10-24)12-15-21-17(28-22-15)13-5-3-4-6-14(13)19/h3-6H,2,7-12H2,1H3,(H,20,26).
What are the key properties of ethyl 2-[[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbonyl]amino]acetate?
ethyl 2-[[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbonyl]amino]acetate has a molecular weight of 407.86 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbonyl]amino]acetate is sourced from PubChem (CID 42692153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).