2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]-N-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide

C18H28N4O4S — CID 129449341

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]-N-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
SMILESCc1noc(C)c1S(=O)(=O)N(C)CC(=O)NN=C1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C18H28N4O4S/c1-11-16(12(2)26-21-11)27(24,25)22(6)10-15(23)20-19-14-9-13-7-8-18(14,5)17(13,3)4/h13H,7-10H2,1-6H3,(H,20,23)/t13-,18-/m1/s1
InChIKeyOFNOPHGTFFJJTE-FZKQIMNGSA-N
MW396.51 g/mol
LogP2.23
Rot. Bonds5

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]-N-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]-N-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide (PubChem CID 129449341) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]-N-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]-N-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
PubChem CID129449341
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]-N-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
SMILESCc1noc(C)c1S(=O)(=O)N(C)CC(=O)NN=C1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C18H28N4O4S/c1-11-16(12(2)26-21-11)27(24,25)22(6)10-15(23)20-19-14-9-13-7-8-18(14,5)17(13,3)4/h13H,7-10H2,1-6H3,(H,20,23)/t13-,18-/m1/s1
InChIKeyOFNOPHGTFFJJTE-FZKQIMNGSA-N
XLogP2.23
TPSA104.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]-N-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide with MolForge

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Related Compounds

2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
CID 23328043
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
CID 23328042
2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
CID 23328053
3-(4-methylphenyl)sulfonyl-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide
CID 9371083
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]acetamide
CID 27687531
tert-butyl N-[3-oxo-3-[(2Z)-2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]propyl]carbamate
CID 9372150
N-[2-(azepan-1-yl)-2-oxoethyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 17402913
2-(4-methoxyphenyl)-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
CID 23327872
1-cyclohexyl-3-[(Z)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]urea
CID 6160811
[2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 2-methylpyrazole-3-carboxylate
CID 75364388
2-(3-methylphenoxy)-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
CID 9371026
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
CID 23328056

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]-N-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]-N-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide (CID 129449341) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]-N-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]-N-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]-N-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide is Cc1noc(C)c1S(=O)(=O)N(C)CC(=O)NN=C1C[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]-N-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
The InChIKey is OFNOPHGTFFJJTE-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H28N4O4S/c1-11-16(12(2)26-21-11)27(24,25)22(6)10-15(23)20-19-14-9-13-7-8-18(14,5)17(13,3)4/h13H,7-10H2,1-6H3,(H,20,23)/t13-,18-/m1/s1.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]-N-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]-N-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide has a molecular weight of 396.51 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]-N-[[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide is sourced from PubChem (CID 129449341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).