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

C17H22N4O2 — CID 154660711

IUPACN-butyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide
SMILESCCCCNC(=O)c1ccc(-c2noc([C@@H]3CCNC3)n2)cc1
InChIInChI=1S/C17H22N4O2/c1-2-3-9-19-16(22)13-6-4-12(5-7-13)15-20-17(23-21-15)14-8-10-18-11-14/h4-7,14,18H,2-3,8-11H2,1H3,(H,19,22)/t14-/m1/s1
InChIKeyDQOJEJLUANZNSY-CQSZACIVSA-N
MW314.39 g/mol
LogP2.34
Rot. Bonds6

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

N-butyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 154660711) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-butyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-butyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID154660711
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC NameN-butyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide
SMILESCCCCNC(=O)c1ccc(-c2noc([C@@H]3CCNC3)n2)cc1
InChIInChI=1S/C17H22N4O2/c1-2-3-9-19-16(22)13-6-4-12(5-7-13)15-20-17(23-21-15)14-8-10-18-11-14/h4-7,14,18H,2-3,8-11H2,1H3,(H,19,22)/t14-/m1/s1
InChIKeyDQOJEJLUANZNSY-CQSZACIVSA-N
XLogP2.34
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.34
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-octyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide
CID 154661041
methyl 4-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride
CID 120841376
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
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
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
4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[2-[(3R)-oxolan-3-yl]ethyl]benzamide
CID 125164487
4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 53032993

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-butyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide (CID 154660711) is N-butyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-butyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-butyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide is CCCCNC(=O)c1ccc(-c2noc([C@@H]3CCNC3)n2)cc1.
What is the InChIKey of N-butyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is DQOJEJLUANZNSY-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-2-3-9-19-16(22)13-6-4-12(5-7-13)15-20-17(23-21-15)14-8-10-18-11-14/h4-7,14,18H,2-3,8-11H2,1H3,(H,19,22)/t14-/m1/s1.
What are the key properties of N-butyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide?
N-butyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 314.39 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 154660711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).