5-[5-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-ethanimidoyl-N-methylaniline

C23H24N6O2 — CID 142338249

IUPAC5-[5-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-ethanimidoyl-N-methylaniline
SMILES[H]/N=C(\C)c1ccc(-c2noc(C3CCN(c4nc5ccccc5o4)CC3)n2)cc1NC
InChIInChI=1S/C23H24N6O2/c1-14(24)17-8-7-16(13-19(17)25-2)21-27-22(31-28-21)15-9-11-29(12-10-15)23-26-18-5-3-4-6-20(18)30-23/h3-8,13,15,24-25H,9-12H2,1-2H3/b24-14+
InChIKeyLEOTWSQNUSURCQ-ZVHZXABRSA-N
MW416.49 g/mol
LogP4.69
Rot. Bonds5

About 5-[5-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-ethanimidoyl-N-methylaniline

5-[5-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-ethanimidoyl-N-methylaniline (PubChem CID 142338249) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 5-[5-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-ethanimidoyl-N-methylaniline.

Molecular Properties

Compound Name5-[5-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-ethanimidoyl-N-methylaniline
PubChem CID142338249
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name5-[5-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-ethanimidoyl-N-methylaniline
SMILES[H]/N=C(\C)c1ccc(-c2noc(C3CCN(c4nc5ccccc5o4)CC3)n2)cc1NC
InChIInChI=1S/C23H24N6O2/c1-14(24)17-8-7-16(13-19(17)25-2)21-27-22(31-28-21)15-9-11-29(12-10-15)23-26-18-5-3-4-6-20(18)30-23/h3-8,13,15,24-25H,9-12H2,1-2H3/b24-14+
InChIKeyLEOTWSQNUSURCQ-ZVHZXABRSA-N
XLogP4.69
TPSA104.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4-[3-[4-ethanimidoyl-3-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]carbamate
CID 137439485
2-[4-[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1,3-benzoxazole
CID 154838652
2-[(2R)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]-1,3-benzoxazole
CID 95315437
2-[4-[3-[(2S)-4-propan-2-ylmorpholin-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1,3-benzoxazole
CID 97343791
4-chlorobenzaldehyde;1-[4-[3-[4-ethanimidoyl-3-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-(methylamino)ethanone
CID 142573657
2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 174972137
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
(2-fluorophenyl)-[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 134478135
methyl 4-[3-[3-(difluoromethylamino)-4-methanimidoylphenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 137439726
1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 812457
N-(3-acetamidophenyl)-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide
CID 17428124
N-[2-methanimidoyl-5-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]-1,1-dioxothietan-3-amine
CID 153382529

Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-ethanimidoyl-N-methylaniline?
The IUPAC name of 5-[5-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-ethanimidoyl-N-methylaniline (CID 142338249) is 5-[5-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-ethanimidoyl-N-methylaniline.
What is the SMILES notation for 5-[5-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-ethanimidoyl-N-methylaniline?
The canonical SMILES for 5-[5-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-ethanimidoyl-N-methylaniline is [H]/N=C(\C)c1ccc(-c2noc(C3CCN(c4nc5ccccc5o4)CC3)n2)cc1NC.
What is the InChIKey of 5-[5-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-ethanimidoyl-N-methylaniline?
The InChIKey is LEOTWSQNUSURCQ-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-14(24)17-8-7-16(13-19(17)25-2)21-27-22(31-28-21)15-9-11-29(12-10-15)23-26-18-5-3-4-6-20(18)30-23/h3-8,13,15,24-25H,9-12H2,1-2H3/b24-14+.
What are the key properties of 5-[5-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-ethanimidoyl-N-methylaniline?
5-[5-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-ethanimidoyl-N-methylaniline has a molecular weight of 416.49 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-2-ethanimidoyl-N-methylaniline is sourced from PubChem (CID 142338249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).