4-[5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one

C21H27ClN4O3 — CID 77456701

IUPAC4-[5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC1CN(C(=O)c2noc(-c3ccc(Cl)cc3)n2)C(CC(C)C)C(=O)N1
InChIInChI=1S/C21H27ClN4O3/c1-12(2)9-16-11-26(17(10-13(3)4)19(27)23-16)21(28)18-24-20(29-25-18)14-5-7-15(22)8-6-14/h5-8,12-13,16-17H,9-11H2,1-4H3,(H,23,27)
InChIKeyWXPDXDLPYLBMEJ-UHFFFAOYSA-N
MW418.93 g/mol
LogP3.79
Rot. Bonds6

About 4-[5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one

4-[5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one (PubChem CID 77456701) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
PubChem CID77456701
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Name4-[5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC1CN(C(=O)c2noc(-c3ccc(Cl)cc3)n2)C(CC(C)C)C(=O)N1
InChIInChI=1S/C21H27ClN4O3/c1-12(2)9-16-11-26(17(10-13(3)4)19(27)23-16)21(28)18-24-20(29-25-18)14-5-7-15(22)8-6-14/h5-8,12-13,16-17H,9-11H2,1-4H3,(H,23,27)
InChIKeyWXPDXDLPYLBMEJ-UHFFFAOYSA-N
XLogP3.79
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one?
The IUPAC name of 4-[5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one (CID 77456701) is 4-[5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one?
The canonical SMILES for 4-[5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one is CC(C)CC1CN(C(=O)c2noc(-c3ccc(Cl)cc3)n2)C(CC(C)C)C(=O)N1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one?
The InChIKey is WXPDXDLPYLBMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c1-12(2)9-16-11-26(17(10-13(3)4)19(27)23-16)21(28)18-24-20(29-25-18)14-5-7-15(22)8-6-14/h5-8,12-13,16-17H,9-11H2,1-4H3,(H,23,27).
What are the key properties of 4-[5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one?
4-[5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one has a molecular weight of 418.93 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 77456701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).