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

C25H23N5O2 — CID 125160333

IUPACN-[[(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
SMILESCc1ccc(-c2cccc3c2O[C@@H](CNC(=O)Cc2nc(-c4ccccc4)n[nH]2)C3)nc1
InChIInChI=1S/C25H23N5O2/c1-16-10-11-21(26-14-16)20-9-5-8-18-12-19(32-24(18)20)15-27-23(31)13-22-28-25(30-29-22)17-6-3-2-4-7-17/h2-11,14,19H,12-13,15H2,1H3,(H,27,31)(H,28,29,30)/t19-/m1/s1
InChIKeyAGBVTJSRLXYIHQ-LJQANCHMSA-N
MW425.49 g/mol
LogP3.50
Rot. Bonds6

About 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

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 (PubChem CID 125160333) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID125160333
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC NameN-[[(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
SMILESCc1ccc(-c2cccc3c2O[C@@H](CNC(=O)Cc2nc(-c4ccccc4)n[nH]2)C3)nc1
InChIInChI=1S/C25H23N5O2/c1-16-10-11-21(26-14-16)20-9-5-8-18-12-19(32-24(18)20)15-27-23(31)13-22-28-25(30-29-22)17-6-3-2-4-7-17/h2-11,14,19H,12-13,15H2,1H3,(H,27,31)(H,28,29,30)/t19-/m1/s1
InChIKeyAGBVTJSRLXYIHQ-LJQANCHMSA-N
XLogP3.50
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2R)-7-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(4-methylsulfanylphenyl)acetamide
CID 26338468
N-[[7-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 45237594
N-[[(2S)-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42430877
2-(4-chlorophenyl)-N-[[(2S)-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 42171221
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
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[(2R)-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 42397404
2-(2-methyl-1,3-thiazol-4-yl)-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
CID 45166415
N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide
CID 45251136
(3R)-3-methyl-N-[[(2R)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pentanamide
CID 42538916
N-cyclohexyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetamide
CID 53168691
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2cccc3c2O[C@@H](CNC(=O)Cc2nc(-c4ccccc4)n[nH]2)C3)nc1.
What is the InChIKey of 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?
The InChIKey is AGBVTJSRLXYIHQ-LJQANCHMSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-16-10-11-21(26-14-16)20-9-5-8-18-12-19(32-24(18)20)15-27-23(31)13-22-28-25(30-29-22)17-6-3-2-4-7-17/h2-11,14,19H,12-13,15H2,1H3,(H,27,31)(H,28,29,30)/t19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 425.49 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 125160333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).