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

C19H27N3O5S — CID 42770476

IUPAC2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESC=CCN(CC(=O)Nc1cc(C)on1)S(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C19H27N3O5S/c1-5-8-22(11-17(24)20-16-9-13(2)27-21-16)28(25,26)12-19-7-6-14(10-15(19)23)18(19,3)4/h5,9,14H,1,6-8,10-12H2,2-4H3,(H,20,21,24)
InChIKeyZFJSIBQKPSDGCQ-UHFFFAOYSA-N
MW409.51 g/mol
LogP2.13
Rot. Bonds8

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

2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 42770476) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-prop-2-enylamino]-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-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID42770476
Molecular FormulaC19H27N3O5S
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC Name2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESC=CCN(CC(=O)Nc1cc(C)on1)S(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C19H27N3O5S/c1-5-8-22(11-17(24)20-16-9-13(2)27-21-16)28(25,26)12-19-7-6-14(10-15(19)23)18(19,3)4/h5,9,14H,1,6-8,10-12H2,2-4H3,(H,20,21,24)
InChIKeyZFJSIBQKPSDGCQ-UHFFFAOYSA-N
XLogP2.13
TPSA109.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-ethylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55509000
N-benzyl-N-but-3-enyl-1-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 174305040
N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-prop-2-enylbutanamide
CID 4616353
2,2-dichloro-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-prop-2-enylacetamide
CID 42770232
4-[bis(prop-2-enyl)sulfamoyl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 3545513
2-[[2-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]acetyl]amino]acetic acid
CID 98218862
ethyl 2-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-prop-2-enylamino]acetate
CID 78977781
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-(3-methylphenyl)acetamide
CID 5240483
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;N-hydroxyformamide
CID 159737319
2-[3-methylbutyl(methylsulfonyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 4105604
2-[hexyl(methylsulfonyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3404528
bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine
CID 12744169

Frequently Asked Questions

What is the IUPAC name of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-prop-2-enylamino]-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-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 42770476) is 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-prop-2-enylamino]-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-prop-2-enylamino]-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-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is C=CCN(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-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is ZFJSIBQKPSDGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5S/c1-5-8-22(11-17(24)20-16-9-13(2)27-21-16)28(25,26)12-19-7-6-14(10-15(19)23)18(19,3)4/h5,9,14H,1,6-8,10-12H2,2-4H3,(H,20,21,24).
What are the key properties of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 409.51 g/mol, XLogP of 2.13, 8 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-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 42770476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).