4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

C21H21N3O3S — CID 8552286

IUPAC4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCc1nnc(NC(=O)c2ccc(COc3cccc4c3OC(C)(C)C4)cc2)s1
InChIInChI=1S/C21H21N3O3S/c1-13-23-24-20(28-13)22-19(25)15-9-7-14(8-10-15)12-26-17-6-4-5-16-11-21(2,3)27-18(16)17/h4-10H,11-12H2,1-3H3,(H,22,24,25)
InChIKeyDNYYQRMWFFEWJQ-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.39
Rot. Bonds5

About 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 8552286) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID8552286
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCc1nnc(NC(=O)c2ccc(COc3cccc4c3OC(C)(C)C4)cc2)s1
InChIInChI=1S/C21H21N3O3S/c1-13-23-24-20(28-13)22-19(25)15-9-7-14(8-10-15)12-26-17-6-4-5-16-11-21(2,3)27-18(16)17/h4-10H,11-12H2,1-3H3,(H,22,24,25)
InChIKeyDNYYQRMWFFEWJQ-UHFFFAOYSA-N
XLogP4.39
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(3,4-dimethylphenyl)benzamide
CID 26842060
2-[[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]benzoyl]amino]benzamide
CID 26842085
N-(3,4-dichlorophenyl)-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]benzamide
CID 26842050
methyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]benzoate
CID 24818301
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(3-methoxyphenyl)benzamide
CID 26842036
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(2-methylsulfanylphenyl)benzamide
CID 26842040
N-[(2S)-butan-2-yl]-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]benzamide
CID 8552006
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(3-nitrophenyl)benzamide
CID 26842034
N-[(2-chlorophenyl)methyl]-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]benzamide
CID 26842014
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N,N-bis(2-methoxyethyl)benzamide
CID 26841997
N-[2-(cyclohexen-1-yl)ethyl]-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]benzamide
CID 8552103
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 16548053

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide (CID 8552286) is 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide is Cc1nnc(NC(=O)c2ccc(COc3cccc4c3OC(C)(C)C4)cc2)s1.
What is the InChIKey of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is DNYYQRMWFFEWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-13-23-24-20(28-13)22-19(25)15-9-7-14(8-10-15)12-26-17-6-4-5-16-11-21(2,3)27-18(16)17/h4-10H,11-12H2,1-3H3,(H,22,24,25).
What are the key properties of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 395.48 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 8552286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).