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

C20H31N3O6S — CID 3586109

IUPAC2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-methoxypropyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCOCCCN(CC(=O)Nc1cc(C)on1)S(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C20H31N3O6S/c1-14-10-17(22-29-14)21-18(25)12-23(8-5-9-28-4)30(26,27)13-20-7-6-15(11-16(20)24)19(20,2)3/h10,15H,5-9,11-13H2,1-4H3,(H,21,22,25)
InChIKeySWVJBKZIHZPDRF-UHFFFAOYSA-N
MW441.55 g/mol
LogP1.99
Rot. Bonds10

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

2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-methoxypropyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 3586109) has the molecular formula C20H31N3O6S and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-methoxypropyl)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-methoxypropyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID3586109
Molecular FormulaC20H31N3O6S
Molecular Weight441.55 g/mol
Exact Mass441.19
IUPAC Name2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-methoxypropyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCOCCCN(CC(=O)Nc1cc(C)on1)S(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C20H31N3O6S/c1-14-10-17(22-29-14)21-18(25)12-23(8-5-9-28-4)30(26,27)13-20-7-6-15(11-16(20)24)19(20,2)3/h10,15H,5-9,11-13H2,1-4H3,(H,21,22,25)
InChIKeySWVJBKZIHZPDRF-UHFFFAOYSA-N
XLogP1.99
TPSA118.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-methoxypropyl)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-methoxypropyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 3586109) is 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-methoxypropyl)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-methoxypropyl)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-methoxypropyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is COCCCN(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-methoxypropyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is SWVJBKZIHZPDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O6S/c1-14-10-17(22-29-14)21-18(25)12-23(8-5-9-28-4)30(26,27)13-20-7-6-15(11-16(20)24)19(20,2)3/h10,15H,5-9,11-13H2,1-4H3,(H,21,22,25).
What are the key properties of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-methoxypropyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-(3-methoxypropyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 441.55 g/mol, XLogP of 1.99, 10 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-methoxypropyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 3586109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).