(3S)-3-methyl-2-oxo-N-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pentanamide

C19H21N3O3 — CID 42318753

IUPAC(3S)-3-methyl-2-oxo-N-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pentanamide
SMILESCC[C@H](C)C(=O)C(=O)NC[C@H]1Cc2cc(-c3cnccn3)ccc2O1
InChIInChI=1S/C19H21N3O3/c1-3-12(2)18(23)19(24)22-10-15-9-14-8-13(4-5-17(14)25-15)16-11-20-6-7-21-16/h4-8,11-12,15H,3,9-10H2,1-2H3,(H,22,24)/t12-,15+/m0/s1
InChIKeyBYSQUSUUZUFTOT-SWLSCSKDSA-N
MW339.40 g/mol
LogP2.18
Rot. Bonds6

About (3S)-3-methyl-2-oxo-N-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pentanamide

(3S)-3-methyl-2-oxo-N-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pentanamide (PubChem CID 42318753) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (3S)-3-methyl-2-oxo-N-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pentanamide.

Molecular Properties

Compound Name(3S)-3-methyl-2-oxo-N-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pentanamide
PubChem CID42318753
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name(3S)-3-methyl-2-oxo-N-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pentanamide
SMILESCC[C@H](C)C(=O)C(=O)NC[C@H]1Cc2cc(-c3cnccn3)ccc2O1
InChIInChI=1S/C19H21N3O3/c1-3-12(2)18(23)19(24)22-10-15-9-14-8-13(4-5-17(14)25-15)16-11-20-6-7-21-16/h4-8,11-12,15H,3,9-10H2,1-2H3,(H,22,24)/t12-,15+/m0/s1
InChIKeyBYSQUSUUZUFTOT-SWLSCSKDSA-N
XLogP2.18
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-pyrrolidin-1-ylacetamide
CID 45169660
methyl 3-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methylcarbamoyl]benzoate
CID 42381976
N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
CID 45172376
N-[[(2S)-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42430877
N-[[(2R)-7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopentene-1-carboxamide
CID 26278009
6-oxo-N-[(5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 126463805
N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylpropanamide
CID 26343807
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyridine-2-carboxamide
CID 126465751
2-methyl-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 45189932
N-[[(2R)-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 42212547
2-(4-chlorophenoxy)-N-[[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 45202295
N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]furan-3-carboxamide
CID 42461633

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-2-oxo-N-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pentanamide?
The IUPAC name of (3S)-3-methyl-2-oxo-N-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pentanamide (CID 42318753) is (3S)-3-methyl-2-oxo-N-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pentanamide.
What is the SMILES notation for (3S)-3-methyl-2-oxo-N-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pentanamide?
The canonical SMILES for (3S)-3-methyl-2-oxo-N-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pentanamide is CC[C@H](C)C(=O)C(=O)NC[C@H]1Cc2cc(-c3cnccn3)ccc2O1.
What is the InChIKey of (3S)-3-methyl-2-oxo-N-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pentanamide?
The InChIKey is BYSQUSUUZUFTOT-SWLSCSKDSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-3-12(2)18(23)19(24)22-10-15-9-14-8-13(4-5-17(14)25-15)16-11-20-6-7-21-16/h4-8,11-12,15H,3,9-10H2,1-2H3,(H,22,24)/t12-,15+/m0/s1.
What are the key properties of (3S)-3-methyl-2-oxo-N-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pentanamide?
(3S)-3-methyl-2-oxo-N-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pentanamide has a molecular weight of 339.40 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-2-oxo-N-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pentanamide is sourced from PubChem (CID 42318753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).