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

C21H33N3O5S — CID 4656419

IUPAC2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-methylbutyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CN(CCC(C)C)S(=O)(=O)CC23CCC(CC2=O)C3(C)C)no1
InChIInChI=1S/C21H33N3O5S/c1-14(2)7-9-24(12-19(26)22-18-10-15(3)29-23-18)30(27,28)13-21-8-6-16(11-17(21)25)20(21,4)5/h10,14,16H,6-9,11-13H2,1-5H3,(H,22,23,26)
InChIKeyWGYKUFZAORCNFF-UHFFFAOYSA-N
MW439.58 g/mol
LogP2.99
Rot. Bonds9

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

2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-methylbutyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 4656419) 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-(3-methylbutyl)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-methylbutyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID4656419
Molecular FormulaC21H33N3O5S
Molecular Weight439.58 g/mol
Exact Mass439.21
IUPAC Name2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-methylbutyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CN(CCC(C)C)S(=O)(=O)CC23CCC(CC2=O)C3(C)C)no1
InChIInChI=1S/C21H33N3O5S/c1-14(2)7-9-24(12-19(26)22-18-10-15(3)29-23-18)30(27,28)13-21-8-6-16(11-17(21)25)20(21,4)5/h10,14,16H,6-9,11-13H2,1-5H3,(H,22,23,26)
InChIKeyWGYKUFZAORCNFF-UHFFFAOYSA-N
XLogP2.99
TPSA109.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-methylbutyl)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-methylbutyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 4656419) is 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-methylbutyl)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-methylbutyl)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-methylbutyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CN(CCC(C)C)S(=O)(=O)CC23CCC(CC2=O)C3(C)C)no1.
What is the InChIKey of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-methylbutyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is WGYKUFZAORCNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5S/c1-14(2)7-9-24(12-19(26)22-18-10-15(3)29-23-18)30(27,28)13-21-8-6-16(11-17(21)25)20(21,4)5/h10,14,16H,6-9,11-13H2,1-5H3,(H,22,23,26).
What are the key properties of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-methylbutyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-methylbutyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 439.58 g/mol, XLogP of 2.99, 9 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-(3-methylbutyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 4656419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).