N-(4-cyclohexylbutyl)-2-[3-[[(E)-hex-4-enoyl]amino]-4-methylsulfonyl-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide

C27H41N3O6S — CID 142702576

About N-(4-cyclohexylbutyl)-2-[3-[[(E)-hex-4-enoyl]amino]-4-methylsulfonyl-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide

N-(4-cyclohexylbutyl)-2-[3-[[(E)-hex-4-enoyl]amino]-4-methylsulfonyl-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide (PubChem CID 142702576) has the molecular formula C27H41N3O6S and a molecular weight of 535.71 g/mol. Its IUPAC name is N-(4-cyclohexylbutyl)-2-[3-[[(E)-hex-4-enoyl]amino]-4-methylsulfonyl-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-cyclohexylbutyl)-2-[3-[[(E)-hex-4-enoyl]amino]-4-methylsulfonyl-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 142702576
• Molecular Formula: C27H41N3O6S
• Molecular Weight: 535.71 g/mol
• Exact Mass: 535.27
• IUPAC Name: N-(4-cyclohexylbutyl)-2-[3-[[(E)-hex-4-enoyl]amino]-4-methylsulfonyl-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
• SMILES: C/C=C/CCC(=O)NC1C(c2nc(C(=O)NCCCCC3CCCCC3)co2)C2CCC1(S(C)(=O)=O)O2
• InChI: InChI=1S/C27H41N3O6S/c1-3-4-6-14-22(31)30-24-23(21-15-16-27(24,36-21)37(2,33)34)26-29-20(18-35-26)25(32)28-17-10-9-13-19-11-7-5-8-12-19/h3-4,18-19,21,23-24H,5-17H2,1-2H3,(H,28,32)(H,30,31)/b4-3+
• InChIKey: OFZUGAKBWLOWQJ-ONEGZZNKSA-N
• XLogP: 4.01
• TPSA: 127.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.71
LogP ≤ 5	4.01
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-[3-[[(E)-hex-4-enoyl]amino]-4-methylsulfonyl-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-(4-cyclohexylbutyl)-2-[3-[[(E)-hex-4-enoyl]amino]-4-methylsulfonyl-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide (CID 142702576) is N-(4-cyclohexylbutyl)-2-[3-[[(E)-hex-4-enoyl]amino]-4-methylsulfonyl-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-(4-cyclohexylbutyl)-2-[3-[[(E)-hex-4-enoyl]amino]-4-methylsulfonyl-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-(4-cyclohexylbutyl)-2-[3-[[(E)-hex-4-enoyl]amino]-4-methylsulfonyl-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide is C/C=C/CCC(=O)NC1C(c2nc(C(=O)NCCCCC3CCCCC3)co2)C2CCC1(S(C)(=O)=O)O2.

What is the InChIKey of N-(4-cyclohexylbutyl)-2-[3-[[(E)-hex-4-enoyl]amino]-4-methylsulfonyl-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is OFZUGAKBWLOWQJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C27H41N3O6S/c1-3-4-6-14-22(31)30-24-23(21-15-16-27(24,36-21)37(2,33)34)26-29-20(18-35-26)25(32)28-17-10-9-13-19-11-7-5-8-12-19/h3-4,18-19,21,23-24H,5-17H2,1-2H3,(H,28,32)(H,30,31)/b4-3+.

What are the key properties of N-(4-cyclohexylbutyl)-2-[3-[[(E)-hex-4-enoyl]amino]-4-methylsulfonyl-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide?

N-(4-cyclohexylbutyl)-2-[3-[[(E)-hex-4-enoyl]amino]-4-methylsulfonyl-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 535.71 g/mol, XLogP of 4.01, 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-[3-[[(E)-hex-4-enoyl]amino]-4-methylsulfonyl-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 142702576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).