4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide

C22H21N3O4 — CID 36852413

IUPAC4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
SMILESCc1noc(-c2ccc(C(=O)Nc3ccc4c(c3)OC3(CCCCC3)O4)cc2)n1
InChIInChI=1S/C22H21N3O4/c1-14-23-21(29-25-14)16-7-5-15(6-8-16)20(26)24-17-9-10-18-19(13-17)28-22(27-18)11-3-2-4-12-22/h5-10,13H,2-4,11-12H2,1H3,(H,24,26)
InChIKeyVBHGPCIRKSNSSC-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.73
Rot. Bonds3

About 4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide

4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide (PubChem CID 36852413) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide.

Molecular Properties

Compound Name4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
PubChem CID36852413
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
SMILESCc1noc(-c2ccc(C(=O)Nc3ccc4c(c3)OC3(CCCCC3)O4)cc2)n1
InChIInChI=1S/C22H21N3O4/c1-14-23-21(29-25-14)16-7-5-15(6-8-16)20(26)24-17-9-10-18-19(13-17)28-22(27-18)11-3-2-4-12-22/h5-10,13H,2-4,11-12H2,1H3,(H,24,26)
InChIKeyVBHGPCIRKSNSSC-UHFFFAOYSA-N
XLogP4.73
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide with MolForge

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

Launch Full Analysis

Related Compounds

6-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide
CID 51333086
3-fluoro-4-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26707616
3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26173901
N-[4-(methylcarbamoylamino)phenyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 134050975
4-(methoxymethyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280468
4-(dimethylsulfamoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26173914
2,4-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-1,3-thiazole-5-carboxamide
CID 86913347
N-[3-(methylcarbamoylamino)phenyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 33439699
4-fluoro-N-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl]benzamide
CID 24647250
4-bromo-N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]benzamide
CID 43000654
N-[3-(azepan-1-ylsulfonyl)phenyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 36715719
5-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylthiophene-2-carboxamide
CID 29365310

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide?
The IUPAC name of 4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide (CID 36852413) is 4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide.
What is the SMILES notation for 4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide?
The canonical SMILES for 4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide is Cc1noc(-c2ccc(C(=O)Nc3ccc4c(c3)OC3(CCCCC3)O4)cc2)n1.
What is the InChIKey of 4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide?
The InChIKey is VBHGPCIRKSNSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-14-23-21(29-25-14)16-7-5-15(6-8-16)20(26)24-17-9-10-18-19(13-17)28-22(27-18)11-3-2-4-12-22/h5-10,13H,2-4,11-12H2,1H3,(H,24,26).
What are the key properties of 4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide?
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide has a molecular weight of 391.43 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide is sourced from PubChem (CID 36852413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).