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

C20H31N3O5S — CID 5157041

IUPAC2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-methylbutyl)amino]-N-(1,2-oxazol-3-yl)acetamide
SMILESCC(C)CCN(CC(=O)Nc1ccon1)S(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C20H31N3O5S/c1-14(2)6-9-23(12-18(25)21-17-7-10-28-22-17)29(26,27)13-20-8-5-15(11-16(20)24)19(20,3)4/h7,10,14-15H,5-6,8-9,11-13H2,1-4H3,(H,21,22,25)
InChIKeyZUXZHCLCZBEKRZ-UHFFFAOYSA-N
MW425.55 g/mol
LogP2.69
Rot. Bonds9

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

2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-methylbutyl)amino]-N-(1,2-oxazol-3-yl)acetamide (PubChem CID 5157041) has the molecular formula C20H31N3O5S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-methylbutyl)amino]-N-(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-(1,2-oxazol-3-yl)acetamide
PubChem CID5157041
Molecular FormulaC20H31N3O5S
Molecular Weight425.55 g/mol
Exact Mass425.20
IUPAC Name2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-methylbutyl)amino]-N-(1,2-oxazol-3-yl)acetamide
SMILESCC(C)CCN(CC(=O)Nc1ccon1)S(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C20H31N3O5S/c1-14(2)6-9-23(12-18(25)21-17-7-10-28-22-17)29(26,27)13-20-8-5-15(11-16(20)24)19(20,3)4/h7,10,14-15H,5-6,8-9,11-13H2,1-4H3,(H,21,22,25)
InChIKeyZUXZHCLCZBEKRZ-UHFFFAOYSA-N
XLogP2.69
TPSA109.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.69
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-(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-(1,2-oxazol-3-yl)acetamide (CID 5157041) is 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-methylbutyl)amino]-N-(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-(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-(1,2-oxazol-3-yl)acetamide is CC(C)CCN(CC(=O)Nc1ccon1)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-methylbutyl)amino]-N-(1,2-oxazol-3-yl)acetamide?
The InChIKey is ZUXZHCLCZBEKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5S/c1-14(2)6-9-23(12-18(25)21-17-7-10-28-22-17)29(26,27)13-20-8-5-15(11-16(20)24)19(20,3)4/h7,10,14-15H,5-6,8-9,11-13H2,1-4H3,(H,21,22,25).
What are the key properties of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-methylbutyl)amino]-N-(1,2-oxazol-3-yl)acetamide?
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-methylbutyl)amino]-N-(1,2-oxazol-3-yl)acetamide has a molecular weight of 425.55 g/mol, XLogP of 2.69, 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-(1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 5157041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).