4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3,6-bis(2-methylpropyl)piperazin-2-one

C22H30ClN3O2 — CID 72661510

IUPAC4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3,6-bis(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC1CN(Cc2cc(-c3ccc(Cl)cc3)on2)C(CC(C)C)C(=O)N1
InChIInChI=1S/C22H30ClN3O2/c1-14(2)9-18-12-26(20(10-15(3)4)22(27)24-18)13-19-11-21(28-25-19)16-5-7-17(23)8-6-16/h5-8,11,14-15,18,20H,9-10,12-13H2,1-4H3,(H,24,27)
InChIKeyAKPXTTXVDAPQRG-UHFFFAOYSA-N
MW403.95 g/mol
LogP4.76
Rot. Bonds7

About 4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3,6-bis(2-methylpropyl)piperazin-2-one

4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3,6-bis(2-methylpropyl)piperazin-2-one (PubChem CID 72661510) has the molecular formula C22H30ClN3O2 and a molecular weight of 403.95 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3,6-bis(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3,6-bis(2-methylpropyl)piperazin-2-one
PubChem CID72661510
Molecular FormulaC22H30ClN3O2
Molecular Weight403.95 g/mol
Exact Mass403.20
IUPAC Name4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3,6-bis(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC1CN(Cc2cc(-c3ccc(Cl)cc3)on2)C(CC(C)C)C(=O)N1
InChIInChI=1S/C22H30ClN3O2/c1-14(2)9-18-12-26(20(10-15(3)4)22(27)24-18)13-19-11-21(28-25-19)16-5-7-17(23)8-6-16/h5-8,11,14-15,18,20H,9-10,12-13H2,1-4H3,(H,24,27)
InChIKeyAKPXTTXVDAPQRG-UHFFFAOYSA-N
XLogP4.76
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3-(2-methylpropyl)-6-phenylpiperazin-2-one
CID 72661039
4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456618
4-[5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456701
4-[5-(4-chloro-2-fluorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 72661438
4-[4-(4-chlorophenyl)thiophene-2-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456540
2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(3-methylbutyl)acetamide
CID 16878594
4-[5-(2-methoxyphenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456522
2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-1-(3-methylpiperidin-1-yl)ethanone
CID 16878575
1-[2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]acetyl]piperidine-4-carboxamide
CID 16878731
2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]acetonitrile
CID 45496834
4-[1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxylic acid
CID 167904037
1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]indole-2-carboxylic acid
CID 22394375

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3,6-bis(2-methylpropyl)piperazin-2-one?
The IUPAC name of 4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3,6-bis(2-methylpropyl)piperazin-2-one (CID 72661510) is 4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3,6-bis(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for 4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3,6-bis(2-methylpropyl)piperazin-2-one?
The canonical SMILES for 4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3,6-bis(2-methylpropyl)piperazin-2-one is CC(C)CC1CN(Cc2cc(-c3ccc(Cl)cc3)on2)C(CC(C)C)C(=O)N1.
What is the InChIKey of 4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3,6-bis(2-methylpropyl)piperazin-2-one?
The InChIKey is AKPXTTXVDAPQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O2/c1-14(2)9-18-12-26(20(10-15(3)4)22(27)24-18)13-19-11-21(28-25-19)16-5-7-17(23)8-6-16/h5-8,11,14-15,18,20H,9-10,12-13H2,1-4H3,(H,24,27).
What are the key properties of 4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3,6-bis(2-methylpropyl)piperazin-2-one?
4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3,6-bis(2-methylpropyl)piperazin-2-one has a molecular weight of 403.95 g/mol, XLogP of 4.76, 7 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-oxazol-3-yl]methyl]-3,6-bis(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 72661510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).