4-[3-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoyl]piperazine-1-carbaldehyde

C17H20N4O3 — CID 110334291

IUPAC4-[3-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoyl]piperazine-1-carbaldehyde
SMILESCc1cccc(-c2nnc(CCC(=O)N3CCN(C=O)CC3)o2)c1
InChIInChI=1S/C17H20N4O3/c1-13-3-2-4-14(11-13)17-19-18-15(24-17)5-6-16(23)21-9-7-20(12-22)8-10-21/h2-4,11-12H,5-10H2,1H3
InChIKeyNSSSGGSUZDELHR-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.28
Rot. Bonds5

About 4-[3-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoyl]piperazine-1-carbaldehyde

4-[3-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoyl]piperazine-1-carbaldehyde (PubChem CID 110334291) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-[3-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoyl]piperazine-1-carbaldehyde
PubChem CID110334291
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name4-[3-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoyl]piperazine-1-carbaldehyde
SMILESCc1cccc(-c2nnc(CCC(=O)N3CCN(C=O)CC3)o2)c1
InChIInChI=1S/C17H20N4O3/c1-13-3-2-4-14(11-13)17-19-18-15(24-17)5-6-16(23)21-9-7-20(12-22)8-10-21/h2-4,11-12H,5-10H2,1H3
InChIKeyNSSSGGSUZDELHR-UHFFFAOYSA-N
XLogP1.28
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoyl]piperazine-1-carbaldehyde
CID 110333746
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 51263196
1-(4-acetylpiperazin-1-yl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 51218726
3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 51217103
1-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 31828706
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one
CID 56521156
N-[2-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]morpholine-4-carboxamide
CID 110321343
1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
CID 86905277
N-(2-methoxyethyl)-3-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110334282
1-(azepan-1-yl)-3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 851250
N-[(2-fluorophenyl)methyl]-3-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110334300
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
CID 86924265

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoyl]piperazine-1-carbaldehyde (CID 110334291) is 4-[3-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoyl]piperazine-1-carbaldehyde is Cc1cccc(-c2nnc(CCC(=O)N3CCN(C=O)CC3)o2)c1.
What is the InChIKey of 4-[3-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoyl]piperazine-1-carbaldehyde?
The InChIKey is NSSSGGSUZDELHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-13-3-2-4-14(11-13)17-19-18-15(24-17)5-6-16(23)21-9-7-20(12-22)8-10-21/h2-4,11-12H,5-10H2,1H3.
What are the key properties of 4-[3-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoyl]piperazine-1-carbaldehyde?
4-[3-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoyl]piperazine-1-carbaldehyde has a molecular weight of 328.37 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 110334291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).