2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide

C21H27N3O4 — CID 78870818

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
SMILESCc1noc(C)c1CN(C)CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C21H27N3O4/c1-14-17(15(2)28-23-14)12-24(3)13-20(25)22-16-7-8-18-19(11-16)27-21(26-18)9-5-4-6-10-21/h7-8,11H,4-6,9-10,12-13H2,1-3H3,(H,22,25)
InChIKeyOFXWLQPDFJTUQX-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.79
Rot. Bonds5

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide (PubChem CID 78870818) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
PubChem CID78870818
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
SMILESCc1noc(C)c1CN(C)CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C21H27N3O4/c1-14-17(15(2)28-23-14)12-24(3)13-20(25)22-16-7-8-18-19(11-16)27-21(26-18)9-5-4-6-10-21/h7-8,11H,4-6,9-10,12-13H2,1-3H3,(H,22,25)
InChIKeyOFXWLQPDFJTUQX-UHFFFAOYSA-N
XLogP3.79
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 35906655
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 55680304
2-(methylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 120703453
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 38302891
N-[4-(4-bromophenyl)sulfanylphenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]acetamide
CID 55680494
2-(2-methyl-N-methylsulfonylanilino)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 17491467
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 55621412
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]acetamide
CID 55680392
cis-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7518755
3,5-dimethyl-N-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl]benzamide
CID 24646089
2-(4-hydroxyphenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 78837912
2-ethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 78785716

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide (CID 78870818) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide is Cc1noc(C)c1CN(C)CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide?
The InChIKey is OFXWLQPDFJTUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-14-17(15(2)28-23-14)12-24(3)13-20(25)22-16-7-8-18-19(11-16)27-21(26-18)9-5-4-6-10-21/h7-8,11H,4-6,9-10,12-13H2,1-3H3,(H,22,25).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide has a molecular weight of 385.46 g/mol, XLogP of 3.79, 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)methyl-methylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide is sourced from PubChem (CID 78870818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).