methyl 5-benzyl-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-1,3-thiazole-4-carboxylate

C22H20N2O4S — CID 71702857

IUPACmethyl 5-benzyl-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)Cc2ccc3c(c2)OCC3)sc1Cc1ccccc1
InChIInChI=1S/C22H20N2O4S/c1-27-21(26)20-18(12-14-5-3-2-4-6-14)29-22(24-20)23-19(25)13-15-7-8-16-9-10-28-17(16)11-15/h2-8,11H,9-10,12-13H2,1H3,(H,23,24,25)
InChIKeyHQQNICXIBYDVKH-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.64
Rot. Bonds6

About methyl 5-benzyl-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-1,3-thiazole-4-carboxylate

methyl 5-benzyl-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 71702857) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is methyl 5-benzyl-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID71702857
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Namemethyl 5-benzyl-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)Cc2ccc3c(c2)OCC3)sc1Cc1ccccc1
InChIInChI=1S/C22H20N2O4S/c1-27-21(26)20-18(12-14-5-3-2-4-6-14)29-22(24-20)23-19(25)13-15-7-8-16-9-10-28-17(16)11-15/h2-8,11H,9-10,12-13H2,1H3,(H,23,24,25)
InChIKeyHQQNICXIBYDVKH-UHFFFAOYSA-N
XLogP3.64
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-benzyl-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

2-(2,3-dihydro-1-benzofuran-5-yl)-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)acetamide
CID 55610947
methyl 5-benzyl-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 71709164
2-(2,3-dihydro-1-benzofuran-6-yl)-N-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]acetamide
CID 91823518
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide;ethane
CID 123768495
methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
CID 71705789
2-(2,3-dihydro-1-benzofuran-6-yl)-N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]acetamide
CID 91821679
2-(3,4-dimethoxyphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 16911849
6-ethyl-2,3-dihydro-1-benzofuran
CID 59981216
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)acetamide
CID 43836367
2-[3-(2,3-dihydro-1-benzofuran-6-yl)phenyl]acetic acid
CID 155498945
2-(2,3-dihydro-1-benzofuran-6-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 71754378
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]-2-chloroacetamide
CID 141495352

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-benzyl-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-1,3-thiazole-4-carboxylate (CID 71702857) is methyl 5-benzyl-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-benzyl-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-benzyl-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)Cc2ccc3c(c2)OCC3)sc1Cc1ccccc1.
What is the InChIKey of methyl 5-benzyl-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is HQQNICXIBYDVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-27-21(26)20-18(12-14-5-3-2-4-6-14)29-22(24-20)23-19(25)13-15-7-8-16-9-10-28-17(16)11-15/h2-8,11H,9-10,12-13H2,1H3,(H,23,24,25).
What are the key properties of methyl 5-benzyl-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-1,3-thiazole-4-carboxylate?
methyl 5-benzyl-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71702857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).