N-octyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide

C21H30N4O2 — CID 154661041

IUPACN-octyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide
SMILESCCCCCCCCNC(=O)c1ccc(-c2noc([C@@H]3CCNC3)n2)cc1
InChIInChI=1S/C21H30N4O2/c1-2-3-4-5-6-7-13-23-20(26)17-10-8-16(9-11-17)19-24-21(27-25-19)18-12-14-22-15-18/h8-11,18,22H,2-7,12-15H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyGDOXJENTSAWOKF-GOSISDBHSA-N
MW370.50 g/mol
LogP3.90
Rot. Bonds10

About N-octyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide

N-octyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 154661041) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is N-octyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-octyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID154661041
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC NameN-octyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide
SMILESCCCCCCCCNC(=O)c1ccc(-c2noc([C@@H]3CCNC3)n2)cc1
InChIInChI=1S/C21H30N4O2/c1-2-3-4-5-6-7-13-23-20(26)17-10-8-16(9-11-17)19-24-21(27-25-19)18-12-14-22-15-18/h8-11,18,22H,2-7,12-15H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyGDOXJENTSAWOKF-GOSISDBHSA-N
XLogP3.90
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide
CID 154660711
5-[(3R)-pyrrolidin-3-yl]-3-(4-undecylphenyl)-1,2,4-oxadiazole
CID 154661001
3-(4-decylphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 155012950
methyl 4-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride
CID 120841376
4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]benzamide
CID 56883579
3-(4-methoxyphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120838044
3-(4-methylsulfonylphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120841276
N-heptyl-2-piperidin-4-yl-1,3-oxazole-4-carboxamide
CID 3440445
N-dodecyl-2-piperidin-4-yl-1,3-oxazole-4-carboxamide
CID 3440443
3-(4-ethylphenyl)-5-piperidin-3-yl-1,2,4-oxadiazole
CID 43627411
N-methyl-5-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
CID 155022146
3-(4-methylphenyl)-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole
CID 29039427

Frequently Asked Questions

What is the IUPAC name of N-octyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-octyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide (CID 154661041) is N-octyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-octyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-octyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide is CCCCCCCCNC(=O)c1ccc(-c2noc([C@@H]3CCNC3)n2)cc1.
What is the InChIKey of N-octyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is GDOXJENTSAWOKF-GOSISDBHSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-2-3-4-5-6-7-13-23-20(26)17-10-8-16(9-11-17)19-24-21(27-25-19)18-12-14-22-15-18/h8-11,18,22H,2-7,12-15H2,1H3,(H,23,26)/t18-/m1/s1.
What are the key properties of N-octyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide?
N-octyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 370.50 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 154661041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).