1-(4-methylpiperidin-1-yl)-3-[3-[[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one

C24H32N6O5 — CID 46278464

IUPAC1-(4-methylpiperidin-1-yl)-3-[3-[[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCC1CCN(C(=O)CCc2nc(CN3CCN(C(=O)Cc4cccc([N+](=O)[O-])c4)CC3)no2)CC1
InChIInChI=1S/C24H32N6O5/c1-18-7-9-28(10-8-18)23(31)6-5-22-25-21(26-35-22)17-27-11-13-29(14-12-27)24(32)16-19-3-2-4-20(15-19)30(33)34/h2-4,15,18H,5-14,16-17H2,1H3
InChIKeyMEMWOMGTZWYMGO-UHFFFAOYSA-N
MW484.56 g/mol
LogP2.06
Rot. Bonds8

About 1-(4-methylpiperidin-1-yl)-3-[3-[[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one

1-(4-methylpiperidin-1-yl)-3-[3-[[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 46278464) has the molecular formula C24H32N6O5 and a molecular weight of 484.56 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-3-[3-[[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)-3-[3-[[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one
PubChem CID46278464
Molecular FormulaC24H32N6O5
Molecular Weight484.56 g/mol
Exact Mass484.24
IUPAC Name1-(4-methylpiperidin-1-yl)-3-[3-[[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCC1CCN(C(=O)CCc2nc(CN3CCN(C(=O)Cc4cccc([N+](=O)[O-])c4)CC3)no2)CC1
InChIInChI=1S/C24H32N6O5/c1-18-7-9-28(10-8-18)23(31)6-5-22-25-21(26-35-22)17-27-11-13-29(14-12-27)24(32)16-19-3-2-4-20(15-19)30(33)34/h2-4,15,18H,5-14,16-17H2,1H3
InChIKeyMEMWOMGTZWYMGO-UHFFFAOYSA-N
XLogP2.06
TPSA125.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 46278459
3-[3-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 20918501
3-[3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 46278419
1-morpholin-4-yl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one
CID 46278474
1-(4-methylpiperidin-1-yl)-3-[3-[(4-propylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-one
CID 46278417
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone
CID 111487194
N-benzyl-3-[3-[[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride
CID 146053002
1-(4-methylpiperidin-1-yl)-3-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 100761827
N-benzyl-N-ethyl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 24793624
3-(3-chlorophenyl)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]propan-1-one
CID 56782004
3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 5130333
1-[3-(3-nitrophenyl)propanoyl]piperidine-4-carboxamide
CID 119159266

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)-3-[3-[[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one?
The IUPAC name of 1-(4-methylpiperidin-1-yl)-3-[3-[[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one (CID 46278464) is 1-(4-methylpiperidin-1-yl)-3-[3-[[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)-3-[3-[[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)-3-[3-[[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one is CC1CCN(C(=O)CCc2nc(CN3CCN(C(=O)Cc4cccc([N+](=O)[O-])c4)CC3)no2)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)-3-[3-[[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one?
The InChIKey is MEMWOMGTZWYMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O5/c1-18-7-9-28(10-8-18)23(31)6-5-22-25-21(26-35-22)17-27-11-13-29(14-12-27)24(32)16-19-3-2-4-20(15-19)30(33)34/h2-4,15,18H,5-14,16-17H2,1H3.
What are the key properties of 1-(4-methylpiperidin-1-yl)-3-[3-[[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one?
1-(4-methylpiperidin-1-yl)-3-[3-[[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 484.56 g/mol, XLogP of 2.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)-3-[3-[[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 46278464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).