2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-pentylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C21H33N3O5S — CID 4610126

IUPAC2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-pentylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCCCCCN(CC(=O)Nc1cc(C)on1)S(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C21H33N3O5S/c1-5-6-7-10-24(13-19(26)22-18-11-15(2)29-23-18)30(27,28)14-21-9-8-16(12-17(21)25)20(21,3)4/h11,16H,5-10,12-14H2,1-4H3,(H,22,23,26)
InChIKeyCPJVSCOSHFQORF-UHFFFAOYSA-N
MW439.58 g/mol
LogP3.14
Rot. Bonds10

About 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-pentylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-pentylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 4610126) has the molecular formula C21H33N3O5S and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-pentylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-pentylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID4610126
Molecular FormulaC21H33N3O5S
Molecular Weight439.58 g/mol
Exact Mass439.21
IUPAC Name2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-pentylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCCCCCN(CC(=O)Nc1cc(C)on1)S(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C21H33N3O5S/c1-5-6-7-10-24(13-19(26)22-18-11-15(2)29-23-18)30(27,28)14-21-9-8-16(12-17(21)25)20(21,3)4/h11,16H,5-10,12-14H2,1-4H3,(H,22,23,26)
InChIKeyCPJVSCOSHFQORF-UHFFFAOYSA-N
XLogP3.14
TPSA109.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-pentylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-pentylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 4610126) is 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-pentylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-pentylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-pentylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is CCCCCN(CC(=O)Nc1cc(C)on1)S(=O)(=O)CC12CCC(CC1=O)C2(C)C.
What is the InChIKey of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-pentylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is CPJVSCOSHFQORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5S/c1-5-6-7-10-24(13-19(26)22-18-11-15(2)29-23-18)30(27,28)14-21-9-8-16(12-17(21)25)20(21,3)4/h11,16H,5-10,12-14H2,1-4H3,(H,22,23,26).
What are the key properties of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-pentylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-pentylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 439.58 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-pentylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 4610126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).