3-(4-methyl-1,3-thiazol-5-yl)-N-[[(2R)-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide

C21H21N3O2S — CID 42398905

IUPAC3-(4-methyl-1,3-thiazol-5-yl)-N-[[(2R)-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
SMILESCc1ncsc1CCC(=O)NC[C@H]1Cc2cccc(-c3ccncc3)c2O1
InChIInChI=1S/C21H21N3O2S/c1-14-19(27-13-24-14)5-6-20(25)23-12-17-11-16-3-2-4-18(21(16)26-17)15-7-9-22-10-8-15/h2-4,7-10,13,17H,5-6,11-12H2,1H3,(H,23,25)/t17-/m1/s1
InChIKeyARLAGRUDTKKSKL-QGZVFWFLSA-N
MW379.49 g/mol
LogP3.57
Rot. Bonds6

About 3-(4-methyl-1,3-thiazol-5-yl)-N-[[(2R)-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide

3-(4-methyl-1,3-thiazol-5-yl)-N-[[(2R)-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide (PubChem CID 42398905) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 3-(4-methyl-1,3-thiazol-5-yl)-N-[[(2R)-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(4-methyl-1,3-thiazol-5-yl)-N-[[(2R)-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
PubChem CID42398905
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name3-(4-methyl-1,3-thiazol-5-yl)-N-[[(2R)-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
SMILESCc1ncsc1CCC(=O)NC[C@H]1Cc2cccc(-c3ccncc3)c2O1
InChIInChI=1S/C21H21N3O2S/c1-14-19(27-13-24-14)5-6-20(25)23-12-17-11-16-3-2-4-18(21(16)26-17)15-7-9-22-10-8-15/h2-4,7-10,13,17H,5-6,11-12H2,1H3,(H,23,25)/t17-/m1/s1
InChIKeyARLAGRUDTKKSKL-QGZVFWFLSA-N
XLogP3.57
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-methyl-N-[(7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-oxazole-5-carboxamide
CID 45230085
3-(3-methylpyrazol-1-yl)-N-[[(2R)-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42165932
3-(3-methylpyrazol-1-yl)-N-[(7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide
CID 45187464
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
3-phenyl-N-[[(2R)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42212363
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide
CID 56910837
N-[[7-(4-methylperoxysulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylpropanamide
CID 123490715
2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[(7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
CID 45185758
2-[(1R)-3-oxo-1,2-dihydroisoindol-1-yl]-N-[[(2R)-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 42163523
3-(4-methoxyphenyl)-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide
CID 45177695
N-[(7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 45189482

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,3-thiazol-5-yl)-N-[[(2R)-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?
The IUPAC name of 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) is 3-(4-methyl-1,3-thiazol-5-yl)-N-[[(2R)-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide.
What is the SMILES notation for 3-(4-methyl-1,3-thiazol-5-yl)-N-[[(2R)-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?
The canonical SMILES for 3-(4-methyl-1,3-thiazol-5-yl)-N-[[(2R)-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide is Cc1ncsc1CCC(=O)NC[C@H]1Cc2cccc(-c3ccncc3)c2O1.
What is the InChIKey of 3-(4-methyl-1,3-thiazol-5-yl)-N-[[(2R)-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?
The InChIKey is ARLAGRUDTKKSKL-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-14-19(27-13-24-14)5-6-20(25)23-12-17-11-16-3-2-4-18(21(16)26-17)15-7-9-22-10-8-15/h2-4,7-10,13,17H,5-6,11-12H2,1H3,(H,23,25)/t17-/m1/s1.
What are the key properties of 3-(4-methyl-1,3-thiazol-5-yl)-N-[[(2R)-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?
3-(4-methyl-1,3-thiazol-5-yl)-N-[[(2R)-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide has a molecular weight of 379.49 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,3-thiazol-5-yl)-N-[[(2R)-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide is sourced from PubChem (CID 42398905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).