4-methyl-N-[[(2S)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide

C20H19N3O3S — CID 42370111

IUPAC4-methyl-N-[[(2S)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
SMILESCSc1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)c2nonc2C)O3)cc1
InChIInChI=1S/C20H19N3O3S/c1-12-19(23-26-22-12)20(24)21-11-16-10-15-9-14(5-8-18(15)25-16)13-3-6-17(27-2)7-4-13/h3-9,16H,10-11H2,1-2H3,(H,21,24)/t16-/m0/s1
InChIKeyNGVMVWXCZGOXFD-INIZCTEOSA-N
MW381.46 g/mol
LogP3.50
Rot. Bonds5

About 4-methyl-N-[[(2S)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide

4-methyl-N-[[(2S)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 42370111) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 4-methyl-N-[[(2S)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[[(2S)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
PubChem CID42370111
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name4-methyl-N-[[(2S)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
SMILESCSc1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)c2nonc2C)O3)cc1
InChIInChI=1S/C20H19N3O3S/c1-12-19(23-26-22-12)20(24)21-11-16-10-15-9-14(5-8-18(15)25-16)13-3-6-17(27-2)7-4-13/h3-9,16H,10-11H2,1-2H3,(H,21,24)/t16-/m0/s1
InChIKeyNGVMVWXCZGOXFD-INIZCTEOSA-N
XLogP3.50
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-2,2-dimethyl-N-[[(2R)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide
CID 26274792
N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 45193067
3-methyl-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide
CID 45189912
N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-propyl-1,2-oxazole-3-carboxamide
CID 45189974
N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 45183138
N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 45221099
3,5-dimethyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2-oxazole-4-carboxamide
CID 45223433
4-methyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-oxazole-5-carboxamide
CID 45221376
2-methyl-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 45189932
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
CID 45165725
N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]furan-3-carboxamide
CID 42461633
N-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylbenzamide
CID 92756956

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[(2S)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-methyl-N-[[(2S)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide (CID 42370111) is 4-methyl-N-[[(2S)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-methyl-N-[[(2S)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-methyl-N-[[(2S)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide is CSc1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)c2nonc2C)O3)cc1.
What is the InChIKey of 4-methyl-N-[[(2S)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is NGVMVWXCZGOXFD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-12-19(23-26-22-12)20(24)21-11-16-10-15-9-14(5-8-18(15)25-16)13-3-6-17(27-2)7-4-13/h3-9,16H,10-11H2,1-2H3,(H,21,24)/t16-/m0/s1.
What are the key properties of 4-methyl-N-[[(2S)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide?
4-methyl-N-[[(2S)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 381.46 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[(2S)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 42370111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).