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

C21H33N3O6S — CID 4120200

IUPAC2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-ethoxypropyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCCOCCCN(CC(=O)Nc1cc(C)on1)S(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C21H33N3O6S/c1-5-29-10-6-9-24(13-19(26)22-18-11-15(2)30-23-18)31(27,28)14-21-8-7-16(12-17(21)25)20(21,3)4/h11,16H,5-10,12-14H2,1-4H3,(H,22,23,26)
InChIKeyZBAQZEGYWVLUHE-UHFFFAOYSA-N
MW455.58 g/mol
LogP2.38
Rot. Bonds11

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

2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-ethoxypropyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 4120200) has the molecular formula C21H33N3O6S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-ethoxypropyl)amino]-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-(3-ethoxypropyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID4120200
Molecular FormulaC21H33N3O6S
Molecular Weight455.58 g/mol
Exact Mass455.21
IUPAC Name2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-ethoxypropyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCCOCCCN(CC(=O)Nc1cc(C)on1)S(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C21H33N3O6S/c1-5-29-10-6-9-24(13-19(26)22-18-11-15(2)30-23-18)31(27,28)14-21-8-7-16(12-17(21)25)20(21,3)4/h11,16H,5-10,12-14H2,1-4H3,(H,22,23,26)
InChIKeyZBAQZEGYWVLUHE-UHFFFAOYSA-N
XLogP2.38
TPSA118.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-ethoxypropyl)amino]-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-(3-ethoxypropyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 4120200) is 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-ethoxypropyl)amino]-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-(3-ethoxypropyl)amino]-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-(3-ethoxypropyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is CCOCCCN(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-(3-ethoxypropyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is ZBAQZEGYWVLUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O6S/c1-5-29-10-6-9-24(13-19(26)22-18-11-15(2)30-23-18)31(27,28)14-21-8-7-16(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-(3-ethoxypropyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-ethoxypropyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 455.58 g/mol, XLogP of 2.38, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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-(3-ethoxypropyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 4120200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).