3-chloro-2,2-dimethyl-1-[2-methyl-4-[2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]acetyl]piperazin-1-yl]propan-1-one

C21H27ClN4O3 — CID 3439067

IUPAC3-chloro-2,2-dimethyl-1-[2-methyl-4-[2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]acetyl]piperazin-1-yl]propan-1-one
SMILESCc1ccccc1-c1nc(CC(=O)N2CCN(C(=O)C(C)(C)CCl)C(C)C2)no1
InChIInChI=1S/C21H27ClN4O3/c1-14-7-5-6-8-16(14)19-23-17(24-29-19)11-18(27)25-9-10-26(15(2)12-25)20(28)21(3,4)13-22/h5-8,15H,9-13H2,1-4H3
InChIKeyRVSJENLJJKOUGW-UHFFFAOYSA-N
MW418.93 g/mol
LogP2.91
Rot. Bonds5

About 3-chloro-2,2-dimethyl-1-[2-methyl-4-[2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]acetyl]piperazin-1-yl]propan-1-one

3-chloro-2,2-dimethyl-1-[2-methyl-4-[2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]acetyl]piperazin-1-yl]propan-1-one (PubChem CID 3439067) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-1-[2-methyl-4-[2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]acetyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-1-[2-methyl-4-[2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]acetyl]piperazin-1-yl]propan-1-one
PubChem CID3439067
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Name3-chloro-2,2-dimethyl-1-[2-methyl-4-[2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]acetyl]piperazin-1-yl]propan-1-one
SMILESCc1ccccc1-c1nc(CC(=O)N2CCN(C(=O)C(C)(C)CCl)C(C)C2)no1
InChIInChI=1S/C21H27ClN4O3/c1-14-7-5-6-8-16(14)19-23-17(24-29-19)11-18(27)25-9-10-26(15(2)12-25)20(28)21(3,4)13-22/h5-8,15H,9-13H2,1-4H3
InChIKeyRVSJENLJJKOUGW-UHFFFAOYSA-N
XLogP2.91
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2,2-dimethyl-1-[2-methyl-4-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)acetyl]piperazin-1-yl]propan-1-one
CID 4211921
2,2-dimethyl-1-[2-methyl-4-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)acetyl]piperazin-1-yl]propan-1-one
CID 3529583
1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone
CID 3439077
2-methyl-1-[(2S)-2-methyl-4-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)acetyl]piperazin-1-yl]propan-1-one
CID 7217068
1-[(2R)-4-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7218726
1-[4-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 3688994
1-[(2S)-2-methyl-4-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 7201767
1-[(3R)-4-(2-bromobenzoyl)-3-methylpiperazin-1-yl]-2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone
CID 92518123
2-methyl-1-[2-methyl-4-[2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]acetyl]piperazin-1-yl]propan-1-one
CID 4031832
2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethanone
CID 4540955
2-chloro-N-[[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]acetamide
CID 146094614
2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-phenylacetamide
CID 27211449

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-1-[2-methyl-4-[2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]acetyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-2,2-dimethyl-1-[2-methyl-4-[2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]acetyl]piperazin-1-yl]propan-1-one (CID 3439067) is 3-chloro-2,2-dimethyl-1-[2-methyl-4-[2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]acetyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-2,2-dimethyl-1-[2-methyl-4-[2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]acetyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-2,2-dimethyl-1-[2-methyl-4-[2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]acetyl]piperazin-1-yl]propan-1-one is Cc1ccccc1-c1nc(CC(=O)N2CCN(C(=O)C(C)(C)CCl)C(C)C2)no1.
What is the InChIKey of 3-chloro-2,2-dimethyl-1-[2-methyl-4-[2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]acetyl]piperazin-1-yl]propan-1-one?
The InChIKey is RVSJENLJJKOUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c1-14-7-5-6-8-16(14)19-23-17(24-29-19)11-18(27)25-9-10-26(15(2)12-25)20(28)21(3,4)13-22/h5-8,15H,9-13H2,1-4H3.
What are the key properties of 3-chloro-2,2-dimethyl-1-[2-methyl-4-[2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]acetyl]piperazin-1-yl]propan-1-one?
3-chloro-2,2-dimethyl-1-[2-methyl-4-[2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]acetyl]piperazin-1-yl]propan-1-one has a molecular weight of 418.93 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-1-[2-methyl-4-[2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]acetyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 3439067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).