2,2-dimethyl-1-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one

C26H37N5O3 — CID 55853530

IUPAC2,2-dimethyl-1-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one
SMILESCc1ccc(-c2noc(CCCN3CCN(C(=O)C4CCCN4C(=O)C(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C26H37N5O3/c1-19-9-11-20(12-10-19)23-27-22(34-28-23)8-6-13-29-15-17-30(18-16-29)24(32)21-7-5-14-31(21)25(33)26(2,3)4/h9-12,21H,5-8,13-18H2,1-4H3
InChIKeyQIENQEULXQMTQV-UHFFFAOYSA-N
MW467.61 g/mol
LogP3.16
Rot. Bonds6

About 2,2-dimethyl-1-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one

2,2-dimethyl-1-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 55853530) has the molecular formula C26H37N5O3 and a molecular weight of 467.61 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one
PubChem CID55853530
Molecular FormulaC26H37N5O3
Molecular Weight467.61 g/mol
Exact Mass467.29
IUPAC Name2,2-dimethyl-1-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one
SMILESCc1ccc(-c2noc(CCCN3CCN(C(=O)C4CCCN4C(=O)C(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C26H37N5O3/c1-19-9-11-20(12-10-19)23-27-22(34-28-23)8-6-13-29-15-17-30(18-16-29)24(32)21-7-5-14-31(21)25(33)26(2,3)4/h9-12,21H,5-8,13-18H2,1-4H3
InChIKeyQIENQEULXQMTQV-UHFFFAOYSA-N
XLogP3.16
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(furan-2-carbonyl)piperidin-2-yl]-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]methanone
CID 55966836
1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one
CID 55621672
3-methyl-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one
CID 55652242
2-(methylamino)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone
CID 120703681
1-(4-methylphenyl)-4-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butane-1,4-dione
CID 55647099
[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
CID 46453893
[4-(diethylaminomethyl)phenyl]-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]methanone
CID 55652719
2-(3,4-dimethoxyphenyl)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone
CID 38443949
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one
CID 2013100
3-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 112841504
tert-butyl 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 24611546
4-(2-ethoxyphenoxy)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one
CID 55652220

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one (CID 55853530) is 2,2-dimethyl-1-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one is Cc1ccc(-c2noc(CCCN3CCN(C(=O)C4CCCN4C(=O)C(C)(C)C)CC3)n2)cc1.
What is the InChIKey of 2,2-dimethyl-1-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is QIENQEULXQMTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O3/c1-19-9-11-20(12-10-19)23-27-22(34-28-23)8-6-13-29-15-17-30(18-16-29)24(32)21-7-5-14-31(21)25(33)26(2,3)4/h9-12,21H,5-8,13-18H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one?
2,2-dimethyl-1-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 467.61 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[2-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 55853530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).