methyl 6-[2-[[3-(4-methyl-1,3-thiazol-5-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate

C23H23N3O4S — CID 45175525

IUPACmethyl 6-[2-[[3-(4-methyl-1,3-thiazol-5-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2cccc3c2OC(CNC(=O)CCc2scnc2C)C3)nc1
InChIInChI=1S/C23H23N3O4S/c1-14-20(31-13-26-14)8-9-21(27)25-12-17-10-15-4-3-5-18(22(15)30-17)19-7-6-16(11-24-19)23(28)29-2/h3-7,11,13,17H,8-10,12H2,1-2H3,(H,25,27)
InChIKeyIBMXZSJROWVZJZ-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.35
Rot. Bonds7

About methyl 6-[2-[[3-(4-methyl-1,3-thiazol-5-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate

methyl 6-[2-[[3-(4-methyl-1,3-thiazol-5-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate (PubChem CID 45175525) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is methyl 6-[2-[[3-(4-methyl-1,3-thiazol-5-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[[3-(4-methyl-1,3-thiazol-5-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate
PubChem CID45175525
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Namemethyl 6-[2-[[3-(4-methyl-1,3-thiazol-5-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2cccc3c2OC(CNC(=O)CCc2scnc2C)C3)nc1
InChIInChI=1S/C23H23N3O4S/c1-14-20(31-13-26-14)8-9-21(27)25-12-17-10-15-4-3-5-18(22(15)30-17)19-7-6-16(11-24-19)23(28)29-2/h3-7,11,13,17H,8-10,12H2,1-2H3,(H,25,27)
InChIKeyIBMXZSJROWVZJZ-UHFFFAOYSA-N
XLogP3.35
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-[2-[[3-(4-methyl-1,3-thiazol-5-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

3-(4-methyl-1,3-thiazol-5-yl)-N-[[(2R)-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42398905
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
methyl 6-[2-[[(5-ethyl-1,2-oxazole-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate
CID 45166551
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide
CID 56910837
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 125169083
N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
CID 97114800
3-phenyl-N-[[(2R)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42212363
3-(3,4-dimethoxyphenyl)-N-[[(2R)-7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42213797
N-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 42247953
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
N-[[(2S)-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42430877
N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide
CID 45251136

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[[3-(4-methyl-1,3-thiazol-5-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate?
The IUPAC name of 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) is methyl 6-[2-[[3-(4-methyl-1,3-thiazol-5-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-[[3-(4-methyl-1,3-thiazol-5-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[2-[[3-(4-methyl-1,3-thiazol-5-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate is COC(=O)c1ccc(-c2cccc3c2OC(CNC(=O)CCc2scnc2C)C3)nc1.
What is the InChIKey of methyl 6-[2-[[3-(4-methyl-1,3-thiazol-5-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate?
The InChIKey is IBMXZSJROWVZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-14-20(31-13-26-14)8-9-21(27)25-12-17-10-15-4-3-5-18(22(15)30-17)19-7-6-16(11-24-19)23(28)29-2/h3-7,11,13,17H,8-10,12H2,1-2H3,(H,25,27).
What are the key properties of methyl 6-[2-[[3-(4-methyl-1,3-thiazol-5-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate?
methyl 6-[2-[[3-(4-methyl-1,3-thiazol-5-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[[3-(4-methyl-1,3-thiazol-5-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate is sourced from PubChem (CID 45175525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).