N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[5-(2H-tetrazol-5-yl)pent-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide

C26H38N6O3 — CID 57310195

About N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[5-(2H-tetrazol-5-yl)pent-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide

N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[5-(2H-tetrazol-5-yl)pent-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide (PubChem CID 57310195) has the molecular formula C26H38N6O3 and a molecular weight of 482.63 g/mol. Its IUPAC name is N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[5-(2H-tetrazol-5-yl)pent-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[5-(2H-tetrazol-5-yl)pent-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 57310195
• Molecular Formula: C26H38N6O3
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.30
• IUPAC Name: N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[5-(2H-tetrazol-5-yl)pent-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCCCCC1CCCCC1)c1coc([C@H]2[C@@H](CC=CCCc3nn[nH]n3)[C@@H]3CC[C@H]2O3)n1
• InChI: InChI=1S/C26H38N6O3/c33-25(27-16-8-7-11-18-9-3-1-4-10-18)20-17-34-26(28-20)24-19(21-14-15-22(24)35-21)12-5-2-6-13-23-29-31-32-30-23/h2,5,17-19,21-22,24H,1,3-4,6-16H2,(H,27,33)(H,29,30,31,32)/t19-,21-,22+,24-/m0/s1
• InChIKey: RXPJBARRZYUOAF-KZDDHRSZSA-N
• XLogP: 4.51
• TPSA: 118.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[5-(2H-tetrazol-5-yl)pent-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[5-(2H-tetrazol-5-yl)pent-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide (CID 57310195) is N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[5-(2H-tetrazol-5-yl)pent-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[5-(2H-tetrazol-5-yl)pent-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[5-(2H-tetrazol-5-yl)pent-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide is O=C(NCCCCC1CCCCC1)c1coc([C@H]2[C@@H](CC=CCCc3nn[nH]n3)[C@@H]3CC[C@H]2O3)n1.

What is the InChIKey of N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[5-(2H-tetrazol-5-yl)pent-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is RXPJBARRZYUOAF-KZDDHRSZSA-N. The full InChI is InChI=1S/C26H38N6O3/c33-25(27-16-8-7-11-18-9-3-1-4-10-18)20-17-34-26(28-20)24-19(21-14-15-22(24)35-21)12-5-2-6-13-23-29-31-32-30-23/h2,5,17-19,21-22,24H,1,3-4,6-16H2,(H,27,33)(H,29,30,31,32)/t19-,21-,22+,24-/m0/s1.

What are the key properties of N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[5-(2H-tetrazol-5-yl)pent-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide?

N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[5-(2H-tetrazol-5-yl)pent-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 482.63 g/mol, XLogP of 4.51, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[5-(2H-tetrazol-5-yl)pent-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 57310195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).