N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide

C29H40N2O4 — CID 18648588

About N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide

N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide (PubChem CID 18648588) has the molecular formula C29H40N2O4 and a molecular weight of 480.65 g/mol. Its IUPAC name is N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-(2-hydroxyethyl)phenyl]methyl]-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-[[2-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 18648588
• Molecular Formula: C29H40N2O4
• Molecular Weight: 480.65 g/mol
• Exact Mass: 480.30
• IUPAC Name: N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCCCCC1CCCCC1)c1coc([C@H]2[C@@H](Cc3ccccc3CCO)[C@@H]3CC[C@H]2O3)n1
• InChI: InChI=1S/C29H40N2O4/c32-17-15-21-11-4-5-12-22(21)18-23-25-13-14-26(35-25)27(23)29-31-24(19-34-29)28(33)30-16-7-6-10-20-8-2-1-3-9-20/h4-5,11-12,19-20,23,25-27,32H,1-3,6-10,13-18H2,(H,30,33)/t23-,25-,26+,27-/m0/s1
• InChIKey: TUALJKHMSDQTCW-HDLKCZAISA-N
• XLogP: 5.19
• TPSA: 84.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.65
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-(2-hydroxyethyl)phenyl]methyl]-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-[[2-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide (CID 18648588) is N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-(2-hydroxyethyl)phenyl]methyl]-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-[[2-(2-hydroxyethyl)phenyl]methyl]-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-[[2-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide is O=C(NCCCCC1CCCCC1)c1coc([C@H]2[C@@H](Cc3ccccc3CCO)[C@@H]3CC[C@H]2O3)n1.

What is the InChIKey of N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is TUALJKHMSDQTCW-HDLKCZAISA-N. The full InChI is InChI=1S/C29H40N2O4/c32-17-15-21-11-4-5-12-22(21)18-23-25-13-14-26(35-25)27(23)29-31-24(19-34-29)28(33)30-16-7-6-10-20-8-2-1-3-9-20/h4-5,11-12,19-20,23,25-27,32H,1-3,6-10,13-18H2,(H,30,33)/t23-,25-,26+,27-/m0/s1.

What are the key properties of N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide?

N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 480.65 g/mol, XLogP of 5.19, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 18648588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).