N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide

C24H29NO4S — CID 46448935

IUPACN-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
SMILESCC1(C)Cc2cccc(OCCNC(=O)c3ccccc3SCC3CCCO3)c2O1
InChIInChI=1S/C24H29NO4S/c1-24(2)15-17-7-5-10-20(22(17)29-24)28-14-12-25-23(26)19-9-3-4-11-21(19)30-16-18-8-6-13-27-18/h3-5,7,9-11,18H,6,8,12-16H2,1-2H3,(H,25,26)
InChIKeyGPTKSRJAOVQGBX-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.48
Rot. Bonds8

About N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide

N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide (PubChem CID 46448935) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
PubChem CID46448935
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC NameN-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
SMILESCC1(C)Cc2cccc(OCCNC(=O)c3ccccc3SCC3CCCO3)c2O1
InChIInChI=1S/C24H29NO4S/c1-24(2)15-17-7-5-10-20(22(17)29-24)28-14-12-25-23(26)19-9-3-4-11-21(19)30-16-18-8-6-13-27-18/h3-5,7,9-11,18H,6,8,12-16H2,1-2H3,(H,25,26)
InChIKeyGPTKSRJAOVQGBX-UHFFFAOYSA-N
XLogP4.48
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methoxyphenoxy)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 46562523
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-(methoxymethyl)benzamide
CID 39283875
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55614913
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(oxolan-2-ylmethyl)ethanamine
CID 62571024
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-oxochromene-3-carboxamide
CID 39285808
3-cyano-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]benzamide
CID 31825043
N-(4-morpholin-4-ylbutyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55742331
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 46575837
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-4-[(2-fluorophenyl)sulfamoyl]benzamide
CID 31824874
N-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9400725
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 55791758
N-[2-(2-methylpiperidin-1-yl)ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55715342

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide?
The IUPAC name of N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide (CID 46448935) is N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide is CC1(C)Cc2cccc(OCCNC(=O)c3ccccc3SCC3CCCO3)c2O1.
What is the InChIKey of N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide?
The InChIKey is GPTKSRJAOVQGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-24(2)15-17-7-5-10-20(22(17)29-24)28-14-12-25-23(26)19-9-3-4-11-21(19)30-16-18-8-6-13-27-18/h3-5,7,9-11,18H,6,8,12-16H2,1-2H3,(H,25,26).
What are the key properties of N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide?
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide has a molecular weight of 427.57 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 46448935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).