methyl 6-[2-[[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate

C22H21N3O4S — CID 45221657

IUPACmethyl 6-[2-[[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2cccc3c2OC(CNC(=O)c2sc(C)nc2C)C3)nc1
InChIInChI=1S/C22H21N3O4S/c1-12-20(30-13(2)25-12)21(26)24-11-16-9-14-5-4-6-17(19(14)29-16)18-8-7-15(10-23-18)22(27)28-3/h4-8,10,16H,9,11H2,1-3H3,(H,24,26)
InChIKeyVEMMHVPAROYSCX-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.34
Rot. Bonds5

About methyl 6-[2-[[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate

methyl 6-[2-[[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate (PubChem CID 45221657) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is methyl 6-[2-[[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate
PubChem CID45221657
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Namemethyl 6-[2-[[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2cccc3c2OC(CNC(=O)c2sc(C)nc2C)C3)nc1
InChIInChI=1S/C22H21N3O4S/c1-12-20(30-13(2)25-12)21(26)24-11-16-9-14-5-4-6-17(19(14)29-16)18-8-7-15(10-23-18)22(27)28-3/h4-8,10,16H,9,11H2,1-3H3,(H,24,26)
InChIKeyVEMMHVPAROYSCX-UHFFFAOYSA-N
XLogP3.34
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-[2-[[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[2-[[(5-ethyl-1,2-oxazole-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate
CID 45166551
methyl 6-[2-[[3-(4-methyl-1,3-thiazol-5-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate
CID 45175525
N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 45220704
methyl 3-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate
CID 45234496
N-[[(2R)-7-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(4-methylsulfanylphenyl)acetamide
CID 26338468
N-[[(2R)-7-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetamide
CID 125160333
[7-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid
CID 69108404
N-[[7-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 45237594
N-[[(2R)-7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-propan-2-yloxybenzamide
CID 42171033
4-methyl-N-[(7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-oxazole-5-carboxamide
CID 45230085
2,6-difluoro-N-[[(2R)-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 42317883
N-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 42247953

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[2-[[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate (CID 45221657) is methyl 6-[2-[[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-[[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[2-[[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate is COC(=O)c1ccc(-c2cccc3c2OC(CNC(=O)c2sc(C)nc2C)C3)nc1.
What is the InChIKey of methyl 6-[2-[[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate?
The InChIKey is VEMMHVPAROYSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-12-20(30-13(2)25-12)21(26)24-11-16-9-14-5-4-6-17(19(14)29-16)18-8-7-15(10-23-18)22(27)28-3/h4-8,10,16H,9,11H2,1-3H3,(H,24,26).
What are the key properties of methyl 6-[2-[[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate?
methyl 6-[2-[[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate has a molecular weight of 423.49 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate is sourced from PubChem (CID 45221657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).