N-benzyl-N-ethyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide

C27H29N5O4 — CID 45247822

IUPACN-benzyl-N-ethyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)C1CCCN(c2cccc3c2C(=O)N(Cc2nonc2C)C3=O)C1
InChIInChI=1S/C27H29N5O4/c1-3-30(15-19-9-5-4-6-10-19)25(33)20-11-8-14-31(16-20)23-13-7-12-21-24(23)27(35)32(26(21)34)17-22-18(2)28-36-29-22/h4-7,9-10,12-13,20H,3,8,11,14-17H2,1-2H3
InChIKeyHEJGKAPCCYDATF-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.44
Rot. Bonds7

About N-benzyl-N-ethyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide

N-benzyl-N-ethyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide (PubChem CID 45247822) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is N-benzyl-N-ethyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
PubChem CID45247822
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC NameN-benzyl-N-ethyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)C1CCCN(c2cccc3c2C(=O)N(Cc2nonc2C)C3=O)C1
InChIInChI=1S/C27H29N5O4/c1-3-30(15-19-9-5-4-6-10-19)25(33)20-11-8-14-31(16-20)23-13-7-12-21-24(23)27(35)32(26(21)34)17-22-18(2)28-36-29-22/h4-7,9-10,12-13,20H,3,8,11,14-17H2,1-2H3
InChIKeyHEJGKAPCCYDATF-UHFFFAOYSA-N
XLogP3.44
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 45241436
N-benzyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-ethylpiperidine-3-carboxamide
CID 118754313
N-butyl-N-methyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide
CID 26283043
(3R)-N,N-diethyl-1-[(3R)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxamide
CID 125162280
(3S)-N-benzyl-1-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-dioxoisoindol-4-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 125154903
(3R)-N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 42480022
(3R)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)piperidine-3-carboxamide
CID 42162339
N-(cyclopropylmethyl)-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-propylpiperidine-3-carboxamide
CID 118755329
(3S)-1-[1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide
CID 98222807
N-cyclohexyl-1-[1,3-dioxo-2-(1,3-thiazol-2-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 45169369
(3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide
CID 125159114
(3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-N-ethyl-N-(2-methylprop-2-enyl)piperidine-3-carboxamide
CID 42332170

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide?
The IUPAC name of N-benzyl-N-ethyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide (CID 45247822) is N-benzyl-N-ethyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-benzyl-N-ethyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide?
The canonical SMILES for N-benzyl-N-ethyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide is CCN(Cc1ccccc1)C(=O)C1CCCN(c2cccc3c2C(=O)N(Cc2nonc2C)C3=O)C1.
What is the InChIKey of N-benzyl-N-ethyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide?
The InChIKey is HEJGKAPCCYDATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-3-30(15-19-9-5-4-6-10-19)25(33)20-11-8-14-31(16-20)23-13-7-12-21-24(23)27(35)32(26(21)34)17-22-18(2)28-36-29-22/h4-7,9-10,12-13,20H,3,8,11,14-17H2,1-2H3.
What are the key properties of N-benzyl-N-ethyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide?
N-benzyl-N-ethyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide has a molecular weight of 487.56 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 45247822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).