1-[(3R)-3-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methoxyethanone

C17H19N5O3 — CID 97435593

IUPAC1-[(3R)-3-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC[C@@H](c2nc(-c3ccc4nc[nH]c4c3)no2)C1
InChIInChI=1S/C17H19N5O3/c1-24-9-15(23)22-6-2-3-12(8-22)17-20-16(21-25-17)11-4-5-13-14(7-11)19-10-18-13/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,18,19)/t12-/m1/s1
InChIKeyFPLDSRRZNPOWEK-GFCCVEGCSA-N
MW341.37 g/mol
LogP1.97
Rot. Bonds4

About 1-[(3R)-3-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methoxyethanone

1-[(3R)-3-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 97435593) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 1-[(3R)-3-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3R)-3-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methoxyethanone
PubChem CID97435593
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name1-[(3R)-3-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC[C@@H](c2nc(-c3ccc4nc[nH]c4c3)no2)C1
InChIInChI=1S/C17H19N5O3/c1-24-9-15(23)22-6-2-3-12(8-22)17-20-16(21-25-17)11-4-5-13-14(7-11)19-10-18-13/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,18,19)/t12-/m1/s1
InChIKeyFPLDSRRZNPOWEK-GFCCVEGCSA-N
XLogP1.97
TPSA97.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methoxyethanone
CID 812534
1-[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methoxyethanone
CID 3483132
2-methoxy-1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 3879155
2-methoxy-1-[(3R)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 97456697
2-methoxy-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 72938728
5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(2-methoxyethyl)piperidin-2-one
CID 72922799
3-(3H-benzimidazol-5-yl)-5-[(3S)-1-(furan-2-ylmethyl)piperidin-3-yl]-1,2,4-oxadiazole
CID 97444360
3H-benzimidazol-5-yl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 87053044
1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 42760396
4-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-cyclopropylpyrrolidin-2-one
CID 72879147
1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 3226063
N-[4-[5-[(3R)-1-[2-(4-methoxyphenoxy)acetyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 93071652

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3R)-3-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methoxyethanone (CID 97435593) is 1-[(3R)-3-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3R)-3-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3R)-3-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC[C@@H](c2nc(-c3ccc4nc[nH]c4c3)no2)C1.
What is the InChIKey of 1-[(3R)-3-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is FPLDSRRZNPOWEK-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-24-9-15(23)22-6-2-3-12(8-22)17-20-16(21-25-17)11-4-5-13-14(7-11)19-10-18-13/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,18,19)/t12-/m1/s1.
What are the key properties of 1-[(3R)-3-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methoxyethanone?
1-[(3R)-3-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 341.37 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 97435593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).