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

C22H28ClN3O3 — CID 77456618

IUPAC4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC1CN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)C(CC(C)C)C(=O)N1
InChIInChI=1S/C22H28ClN3O3/c1-13(2)9-17-12-26(19(10-14(3)4)21(27)24-17)22(28)18-11-20(29-25-18)15-5-7-16(23)8-6-15/h5-8,11,13-14,17,19H,9-10,12H2,1-4H3,(H,24,27)
InChIKeyAHVYJVHVVMUWGU-UHFFFAOYSA-N
MW417.94 g/mol
LogP4.40
Rot. Bonds6

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

4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one (PubChem CID 77456618) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
PubChem CID77456618
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC1CN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)C(CC(C)C)C(=O)N1
InChIInChI=1S/C22H28ClN3O3/c1-13(2)9-17-12-26(19(10-14(3)4)21(27)24-17)22(28)18-11-20(29-25-18)15-5-7-16(23)8-6-15/h5-8,11,13-14,17,19H,9-10,12H2,1-4H3,(H,24,27)
InChIKeyAHVYJVHVVMUWGU-UHFFFAOYSA-N
XLogP4.40
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(4-chloro-2-fluorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 72661438
4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 72661510
4-[5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456701
4-[5-(2-methoxyphenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456522
4-[4-(4-chlorophenyl)thiophene-2-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456540
4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-1-methyl-3-(2-methylpropyl)-6-phenylpiperazin-2-one
CID 77456608
3,6-bis(2-methylpropyl)-4-(2-phenyl-1,3-oxazole-4-carbonyl)piperazin-2-one
CID 77456520
4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3-(2-methylpropyl)-6-phenylpiperazin-2-one
CID 72661039
[2-(aminomethyl)piperidin-1-yl]-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methanone;hydrochloride
CID 119468564
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-[(2R)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 92893500
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119562656
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 15997087

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one?
The IUPAC name of 4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one (CID 77456618) is 4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one?
The canonical SMILES for 4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one is CC(C)CC1CN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)C(CC(C)C)C(=O)N1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one?
The InChIKey is AHVYJVHVVMUWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c1-13(2)9-17-12-26(19(10-14(3)4)21(27)24-17)22(28)18-11-20(29-25-18)15-5-7-16(23)8-6-15/h5-8,11,13-14,17,19H,9-10,12H2,1-4H3,(H,24,27).
What are the key properties of 4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one?
4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one has a molecular weight of 417.94 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 77456618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).