1-[4-[3-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone

C27H29N5O4 — CID 90893979

IUPAC1-[4-[3-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
SMILESCONC1=CN(C(=O)c2ccc(-c3ccccc3)cc2)C(c2noc(C3CCN(C(C)=O)CC3)n2)C1
InChIInChI=1S/C27H29N5O4/c1-18(33)31-14-12-21(13-15-31)26-28-25(30-36-26)24-16-23(29-35-2)17-32(24)27(34)22-10-8-20(9-11-22)19-6-4-3-5-7-19/h3-11,17,21,24,29H,12-16H2,1-2H3
InChIKeyLJYKGMNQOBZYQG-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.04
Rot. Bonds6

About 1-[4-[3-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone

1-[4-[3-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 90893979) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 1-[4-[3-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
PubChem CID90893979
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name1-[4-[3-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
SMILESCONC1=CN(C(=O)c2ccc(-c3ccccc3)cc2)C(c2noc(C3CCN(C(C)=O)CC3)n2)C1
InChIInChI=1S/C27H29N5O4/c1-18(33)31-14-12-21(13-15-31)26-28-25(30-36-26)24-16-23(29-35-2)17-32(24)27(34)22-10-8-20(9-11-22)19-6-4-3-5-7-19/h3-11,17,21,24,29H,12-16H2,1-2H3
InChIKeyLJYKGMNQOBZYQG-UHFFFAOYSA-N
XLogP4.04
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-(4-phenylphenyl)methanone
CID 91190972
[4-(methoxyamino)-2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydropyrrol-1-yl]-(4-phenylphenyl)methanone
CID 91167290
[4-(2-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone
CID 91121539
(4-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone
CID 91484352
[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(4-phenylphenyl)methanone
CID 56764452
(3-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone
CID 91305638
[4-(2-chloro-4-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone
CID 90953647
(1-methylcyclopropyl)-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 136514881
1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 812457
[(3R)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-phenylphenyl)methanone
CID 1456159
[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 3590042
[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-(4-phenylphenyl)methanone
CID 47061019

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone (CID 90893979) is 1-[4-[3-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone is CONC1=CN(C(=O)c2ccc(-c3ccccc3)cc2)C(c2noc(C3CCN(C(C)=O)CC3)n2)C1.
What is the InChIKey of 1-[4-[3-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is LJYKGMNQOBZYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-18(33)31-14-12-21(13-15-31)26-28-25(30-36-26)24-16-23(29-35-2)17-32(24)27(34)22-10-8-20(9-11-22)19-6-4-3-5-7-19/h3-11,17,21,24,29H,12-16H2,1-2H3.
What are the key properties of 1-[4-[3-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?
1-[4-[3-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 487.56 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 90893979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).