N-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazol-3-yl]methyl]-2-pyridin-4-ylsulfanylacetamide

C20H19N3O3S — CID 51863054

IUPACN-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazol-3-yl]methyl]-2-pyridin-4-ylsulfanylacetamide
SMILESC[C@@H]1Cc2cc(-c3cc(CNC(=O)CSc4ccncc4)no3)ccc2O1
InChIInChI=1S/C20H19N3O3S/c1-13-8-15-9-14(2-3-18(15)25-13)19-10-16(23-26-19)11-22-20(24)12-27-17-4-6-21-7-5-17/h2-7,9-10,13H,8,11-12H2,1H3,(H,22,24)/t13-/m1/s1
InChIKeyOMDPVPYBAADPQU-CYBMUJFWSA-N
MW381.46 g/mol
LogP3.47
Rot. Bonds6

About N-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazol-3-yl]methyl]-2-pyridin-4-ylsulfanylacetamide

N-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazol-3-yl]methyl]-2-pyridin-4-ylsulfanylacetamide (PubChem CID 51863054) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazol-3-yl]methyl]-2-pyridin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazol-3-yl]methyl]-2-pyridin-4-ylsulfanylacetamide
PubChem CID51863054
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC NameN-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazol-3-yl]methyl]-2-pyridin-4-ylsulfanylacetamide
SMILESC[C@@H]1Cc2cc(-c3cc(CNC(=O)CSc4ccncc4)no3)ccc2O1
InChIInChI=1S/C20H19N3O3S/c1-13-8-15-9-14(2-3-18(15)25-13)19-10-16(23-26-19)11-22-20(24)12-27-17-4-6-21-7-5-17/h2-7,9-10,13H,8,11-12H2,1H3,(H,22,24)/t13-/m1/s1
InChIKeyOMDPVPYBAADPQU-CYBMUJFWSA-N
XLogP3.47
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzimidazol-1-yl)-N-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazol-3-yl]methyl]acetamide
CID 93486204
(E)-N-[[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazol-3-yl]methyl]-3-phenylprop-2-enamide
CID 178186548
2-[5-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazol-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 93477821
2-[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazol-3-yl]acetonitrile
CID 51862538
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[5-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazol-3-yl]methyl]acetamide
CID 45497861
N-[2-(cyclohexen-1-yl)ethyl]-2-[5-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazol-3-yl]acetamide
CID 51696429
2-[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazol-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 51696436
[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazol-3-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate
CID 45497881
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carboxamide
CID 35572651
N-[[5-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1,2-oxazol-3-yl]methyl]-2-[(3R)-6-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide
CID 93487189
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-ethoxyphenyl)sulfanylacetamide
CID 9400447
N-(2,5-dimethoxyphenyl)-5-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carboxamide
CID 35572735

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazol-3-yl]methyl]-2-pyridin-4-ylsulfanylacetamide?
The IUPAC name of N-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazol-3-yl]methyl]-2-pyridin-4-ylsulfanylacetamide (CID 51863054) is N-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazol-3-yl]methyl]-2-pyridin-4-ylsulfanylacetamide.
What is the SMILES notation for N-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazol-3-yl]methyl]-2-pyridin-4-ylsulfanylacetamide?
The canonical SMILES for N-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazol-3-yl]methyl]-2-pyridin-4-ylsulfanylacetamide is C[C@@H]1Cc2cc(-c3cc(CNC(=O)CSc4ccncc4)no3)ccc2O1.
What is the InChIKey of N-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazol-3-yl]methyl]-2-pyridin-4-ylsulfanylacetamide?
The InChIKey is OMDPVPYBAADPQU-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-13-8-15-9-14(2-3-18(15)25-13)19-10-16(23-26-19)11-22-20(24)12-27-17-4-6-21-7-5-17/h2-7,9-10,13H,8,11-12H2,1H3,(H,22,24)/t13-/m1/s1.
What are the key properties of N-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazol-3-yl]methyl]-2-pyridin-4-ylsulfanylacetamide?
N-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazol-3-yl]methyl]-2-pyridin-4-ylsulfanylacetamide has a molecular weight of 381.46 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazol-3-yl]methyl]-2-pyridin-4-ylsulfanylacetamide is sourced from PubChem (CID 51863054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).