N-[2-(1-adamantyl)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide

C25H28N4O2 — CID 5306210

IUPACN-[2-(1-adamantyl)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCC12CC3CC(CC(C3)C1)C2)c1nc(-c2ccc(-n3cccc3)cc2)no1
InChIInChI=1S/C25H28N4O2/c30-23(26-8-7-25-14-17-11-18(15-25)13-19(12-17)16-25)24-27-22(28-31-24)20-3-5-21(6-4-20)29-9-1-2-10-29/h1-6,9-10,17-19H,7-8,11-16H2,(H,26,30)
InChIKeyZPRLGUXQNNHJTC-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.86
Rot. Bonds6

About N-[2-(1-adamantyl)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide

N-[2-(1-adamantyl)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5306210) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[2-(1-adamantyl)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1-adamantyl)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID5306210
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC NameN-[2-(1-adamantyl)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCC12CC3CC(CC(C3)C1)C2)c1nc(-c2ccc(-n3cccc3)cc2)no1
InChIInChI=1S/C25H28N4O2/c30-23(26-8-7-25-14-17-11-18(15-25)13-19(12-17)16-25)24-27-22(28-31-24)20-3-5-21(6-4-20)29-9-1-2-10-29/h1-6,9-10,17-19H,7-8,11-16H2,(H,26,30)
InChIKeyZPRLGUXQNNHJTC-UHFFFAOYSA-N
XLogP4.86
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}

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Related Compounds

3-(4-pyrrol-1-ylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 5299739
N-propyl-3-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 50827969
N-[2-(1-adamantyl)ethyl]-3-[[2-(difluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083152
N-(2-methoxyethyl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 50828031
N-[2-(1-adamantyl)ethyl]quinoxaline-2-carboxamide
CID 24656137
N-(2-aminoethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 19576133
N-[2-(1-adamantyl)ethyl]-4-bromobenzamide
CID 2919468
N-[2-(1-adamantyl)ethyl]-2-bromofuran-3-carboxamide
CID 106852949
N-[3-(methylamino)propyl]-3-(4-phenylphenyl)-1,2,4-oxadiazole-5-carboxamide;hydrochloride
CID 11372206
3-[4-(dimethylamino)phenyl]-N-(3-hydroxypropyl)-1,2,4-oxadiazole-5-carboxamide
CID 29139817
N-[2-(1-adamantyl)ethyl]-3-methoxybenzamide
CID 7751740
3-(4-fluorophenyl)-N-(2-piperidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 42581866

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyl)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-(1-adamantyl)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide (CID 5306210) is N-[2-(1-adamantyl)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-(1-adamantyl)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-(1-adamantyl)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide is O=C(NCCC12CC3CC(CC(C3)C1)C2)c1nc(-c2ccc(-n3cccc3)cc2)no1.
What is the InChIKey of N-[2-(1-adamantyl)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is ZPRLGUXQNNHJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c30-23(26-8-7-25-14-17-11-18(15-25)13-19(12-17)16-25)24-27-22(28-31-24)20-3-5-21(6-4-20)29-9-1-2-10-29/h1-6,9-10,17-19H,7-8,11-16H2,(H,26,30).
What are the key properties of N-[2-(1-adamantyl)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide?
N-[2-(1-adamantyl)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyl)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5306210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).