ethyl (2R)-2-ethanimidoyl-4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate

C21H21N3O4S — CID 7220922

IUPACethyl (2R)-2-ethanimidoyl-4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate
SMILES[H]/N=C(\C)[C@H](C(=O)CSc1nnc(Cc2cccc3ccccc23)o1)C(=O)OCC
InChIInChI=1S/C21H21N3O4S/c1-3-27-20(26)19(13(2)22)17(25)12-29-21-24-23-18(28-21)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,19,22H,3,11-12H2,1-2H3/b22-13+/t19-/m1/s1
InChIKeyDCQPECIOKYKCRF-PPRFWAEMSA-N
MW411.48 g/mol
LogP3.69
Rot. Bonds9

About ethyl (2R)-2-ethanimidoyl-4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate

ethyl (2R)-2-ethanimidoyl-4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate (PubChem CID 7220922) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is ethyl (2R)-2-ethanimidoyl-4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-ethanimidoyl-4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate
PubChem CID7220922
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Nameethyl (2R)-2-ethanimidoyl-4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate
SMILES[H]/N=C(\C)[C@H](C(=O)CSc1nnc(Cc2cccc3ccccc23)o1)C(=O)OCC
InChIInChI=1S/C21H21N3O4S/c1-3-27-20(26)19(13(2)22)17(25)12-29-21-24-23-18(28-21)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,19,22H,3,11-12H2,1-2H3/b22-13+/t19-/m1/s1
InChIKeyDCQPECIOKYKCRF-PPRFWAEMSA-N
XLogP3.69
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanoate
CID 7220923
2-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 1300357
ethyl 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 53265037
5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazole-2-carboxylic acid
CID 112619454
ethyl 2-(N-[2-[[5-(naphthalen-1-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate
CID 3181386
diethyl 2-(2-phenylsulfanylacetyl)propanedioate
CID 65143774
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2032833
2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2224692
ethyl 4-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 1114546
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 9484318
1-(3-methyl-1-benzofuran-2-yl)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 17448748
ethyl 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 864831

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-ethanimidoyl-4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl (2R)-2-ethanimidoyl-4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate (CID 7220922) is ethyl (2R)-2-ethanimidoyl-4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl (2R)-2-ethanimidoyl-4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl (2R)-2-ethanimidoyl-4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate is [H]/N=C(\C)[C@H](C(=O)CSc1nnc(Cc2cccc3ccccc23)o1)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-ethanimidoyl-4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate?
The InChIKey is DCQPECIOKYKCRF-PPRFWAEMSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-3-27-20(26)19(13(2)22)17(25)12-29-21-24-23-18(28-21)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,19,22H,3,11-12H2,1-2H3/b22-13+/t19-/m1/s1.
What are the key properties of ethyl (2R)-2-ethanimidoyl-4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate?
ethyl (2R)-2-ethanimidoyl-4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate has a molecular weight of 411.48 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-ethanimidoyl-4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 7220922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).