5-[(1S)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole

C19H28N4O2 — CID 51952933

IUPAC5-[(1S)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCOCCCN1CCN([C@@H](C)c2nc(-c3ccc(C)cc3)no2)CC1
InChIInChI=1S/C19H28N4O2/c1-15-5-7-17(8-6-15)18-20-19(25-21-18)16(2)23-12-10-22(11-13-23)9-4-14-24-3/h5-8,16H,4,9-14H2,1-3H3/t16-/m0/s1
InChIKeyFDXVZYMMDPXFMY-INIZCTEOSA-N
MW344.46 g/mol
LogP2.76
Rot. Bonds7

About 5-[(1S)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole

5-[(1S)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 51952933) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 5-[(1S)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1S)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID51952933
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name5-[(1S)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCOCCCN1CCN([C@@H](C)c2nc(-c3ccc(C)cc3)no2)CC1
InChIInChI=1S/C19H28N4O2/c1-15-5-7-17(8-6-15)18-20-19(25-21-18)16(2)23-12-10-22(11-13-23)9-4-14-24-3/h5-8,16H,4,9-14H2,1-3H3/t16-/m0/s1
InChIKeyFDXVZYMMDPXFMY-INIZCTEOSA-N
XLogP2.76
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(1S)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 51952933) is 5-[(1S)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1S)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1S)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is COCCCN1CCN([C@@H](C)c2nc(-c3ccc(C)cc3)no2)CC1.
What is the InChIKey of 5-[(1S)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is FDXVZYMMDPXFMY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-15-5-7-17(8-6-15)18-20-19(25-21-18)16(2)23-12-10-22(11-13-23)9-4-14-24-3/h5-8,16H,4,9-14H2,1-3H3/t16-/m0/s1.
What are the key properties of 5-[(1S)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-[(1S)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 344.46 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 51952933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).