N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide

C21H22N2O3S — CID 45186146

IUPACN-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide
SMILESCOCCC(=O)NCC1Cc2cc(C)cc(-c3nc4ccccc4s3)c2O1
InChIInChI=1S/C21H22N2O3S/c1-13-9-14-11-15(12-22-19(24)7-8-25-2)26-20(14)16(10-13)21-23-17-5-3-4-6-18(17)27-21/h3-6,9-10,15H,7-8,11-12H2,1-2H3,(H,22,24)
InChIKeyBTKAYFITGJHJRS-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.73
Rot. Bonds6

About N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide

N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide (PubChem CID 45186146) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide
PubChem CID45186146
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC NameN-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide
SMILESCOCCC(=O)NCC1Cc2cc(C)cc(-c3nc4ccccc4s3)c2O1
InChIInChI=1S/C21H22N2O3S/c1-13-9-14-11-15(12-22-19(24)7-8-25-2)26-20(14)16(10-13)21-23-17-5-3-4-6-18(17)27-21/h3-6,9-10,15H,7-8,11-12H2,1-2H3,(H,22,24)
InChIKeyBTKAYFITGJHJRS-UHFFFAOYSA-N
XLogP3.73
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide 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

N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide
CID 45214602
N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 42273851
N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylthiadiazole-5-carboxamide
CID 45167164
[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 118759021
(4S)-N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 26348440
3-methoxy-N-[[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 126462370
N-[[(2S)-5-methyl-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide
CID 42484035
3-methoxy-N-[[(2S)-7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 26399670
methyl 2-[(2R)-5-methyl-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
CID 26356547
methyl 2-[(2S)-5-methyl-2-[[(2-methylsulfanylacetyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
CID 42372038
2-cyclopropyl-N-[[(2R)-5-methyl-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 26351632
N-[[(2R)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4,4,4-trifluorobutanamide
CID 42430381

Frequently Asked Questions

What is the IUPAC name of N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide?
The IUPAC name of N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide (CID 45186146) is N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide.
What is the SMILES notation for N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide?
The canonical SMILES for N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide is COCCC(=O)NCC1Cc2cc(C)cc(-c3nc4ccccc4s3)c2O1.
What is the InChIKey of N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide?
The InChIKey is BTKAYFITGJHJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-13-9-14-11-15(12-22-19(24)7-8-25-2)26-20(14)16(10-13)21-23-17-5-3-4-6-18(17)27-21/h3-6,9-10,15H,7-8,11-12H2,1-2H3,(H,22,24).
What are the key properties of N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide?
N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide has a molecular weight of 382.49 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide is sourced from PubChem (CID 45186146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).