N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N'-[4-(1-methylimidazole-2-carbonyl)phenyl]oxamide

C21H22N4O3 — CID 98229550

IUPACN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N'-[4-(1-methylimidazole-2-carbonyl)phenyl]oxamide
SMILESCn1ccnc1C(=O)c1ccc(NC(=O)C(=O)NC[C@@H]2C[C@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C21H22N4O3/c1-25-9-8-22-19(25)18(26)14-4-6-17(7-5-14)24-21(28)20(27)23-12-16-11-13-2-3-15(16)10-13/h2-9,13,15-16H,10-12H2,1H3,(H,23,27)(H,24,28)/t13-,15-,16-/m0/s1
InChIKeyJLFZMKBYWZSLFR-BPUTZDHNSA-N
MW378.43 g/mol
LogP1.92
Rot. Bonds5

About N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N'-[4-(1-methylimidazole-2-carbonyl)phenyl]oxamide

N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N'-[4-(1-methylimidazole-2-carbonyl)phenyl]oxamide (PubChem CID 98229550) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N'-[4-(1-methylimidazole-2-carbonyl)phenyl]oxamide.

Molecular Properties

Compound NameN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N'-[4-(1-methylimidazole-2-carbonyl)phenyl]oxamide
PubChem CID98229550
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N'-[4-(1-methylimidazole-2-carbonyl)phenyl]oxamide
SMILESCn1ccnc1C(=O)c1ccc(NC(=O)C(=O)NC[C@@H]2C[C@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C21H22N4O3/c1-25-9-8-22-19(25)18(26)14-4-6-17(7-5-14)24-21(28)20(27)23-12-16-11-13-2-3-15(16)10-13/h2-9,13,15-16H,10-12H2,1H3,(H,23,27)(H,24,28)/t13-,15-,16-/m0/s1
InChIKeyJLFZMKBYWZSLFR-BPUTZDHNSA-N
XLogP1.92
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]oxamide
CID 51044200
N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N'-(3-hydroxyphenyl)oxamide
CID 51972824
N-[4-(1-methylimidazole-2-carbonyl)phenyl]pyridine-4-carboxamide
CID 17414915
N-[4-(1-methylimidazole-2-carbonyl)phenyl]oxolane-2-carboxamide
CID 51187686
N-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methylindole-5-carboxamide
CID 99794880
3,5-dimethyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide
CID 51187656
N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-[1-(tetrazol-1-ylmethyl)cyclohexyl]acetamide
CID 71709629
6-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pyridine-3-carboxamide
CID 18149133
4-methoxy-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide
CID 17427516
N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 30970419
N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylbenzamide
CID 98819419
5-[(3S)-dithiolan-3-yl]-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide
CID 95044689

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N'-[4-(1-methylimidazole-2-carbonyl)phenyl]oxamide?
The IUPAC name of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N'-[4-(1-methylimidazole-2-carbonyl)phenyl]oxamide (CID 98229550) is N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N'-[4-(1-methylimidazole-2-carbonyl)phenyl]oxamide.
What is the SMILES notation for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N'-[4-(1-methylimidazole-2-carbonyl)phenyl]oxamide?
The canonical SMILES for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N'-[4-(1-methylimidazole-2-carbonyl)phenyl]oxamide is Cn1ccnc1C(=O)c1ccc(NC(=O)C(=O)NC[C@@H]2C[C@H]3C=C[C@H]2C3)cc1.
What is the InChIKey of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N'-[4-(1-methylimidazole-2-carbonyl)phenyl]oxamide?
The InChIKey is JLFZMKBYWZSLFR-BPUTZDHNSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-25-9-8-22-19(25)18(26)14-4-6-17(7-5-14)24-21(28)20(27)23-12-16-11-13-2-3-15(16)10-13/h2-9,13,15-16H,10-12H2,1H3,(H,23,27)(H,24,28)/t13-,15-,16-/m0/s1.
What are the key properties of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N'-[4-(1-methylimidazole-2-carbonyl)phenyl]oxamide?
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N'-[4-(1-methylimidazole-2-carbonyl)phenyl]oxamide has a molecular weight of 378.43 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N'-[4-(1-methylimidazole-2-carbonyl)phenyl]oxamide is sourced from PubChem (CID 98229550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).