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

C20H25ClN4O3 — CID 4211921

IUPAC3-chloro-2,2-dimethyl-1-[2-methyl-4-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)acetyl]piperazin-1-yl]propan-1-one
SMILESCC1CN(C(=O)Cc2noc(-c3ccccc3)n2)CCN1C(=O)C(C)(C)CCl
InChIInChI=1S/C20H25ClN4O3/c1-14-12-24(9-10-25(14)19(27)20(2,3)13-21)17(26)11-16-22-18(28-23-16)15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3
InChIKeyJIKQHTKBAAMMAI-UHFFFAOYSA-N
MW404.90 g/mol
LogP2.60
Rot. Bonds5

About 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

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 (PubChem CID 4211921) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-1-[2-methyl-4-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)acetyl]piperazin-1-yl]propan-1-one
PubChem CID4211921
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC Name3-chloro-2,2-dimethyl-1-[2-methyl-4-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)acetyl]piperazin-1-yl]propan-1-one
SMILESCC1CN(C(=O)Cc2noc(-c3ccccc3)n2)CCN1C(=O)C(C)(C)CCl
InChIInChI=1S/C20H25ClN4O3/c1-14-12-24(9-10-25(14)19(27)20(2,3)13-21)17(26)11-16-22-18(28-23-16)15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3
InChIKeyJIKQHTKBAAMMAI-UHFFFAOYSA-N
XLogP2.60
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CN(C(=O)Cc2noc(-c3ccccc3)n2)CCN1C(=O)C(C)(C)CCl.
What is the InChIKey of 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?
The InChIKey is JIKQHTKBAAMMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3/c1-14-12-24(9-10-25(14)19(27)20(2,3)13-21)17(26)11-16-22-18(28-23-16)15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 404.90 g/mol, XLogP of 2.60, 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-phenyl-1,2,4-oxadiazol-3-yl)acetyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 4211921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).