ethyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]butanoate

C14H17N3O4S2 — CID 2462772

IUPACethyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1nnc(-c2cccs2)o1
InChIInChI=1S/C14H17N3O4S2/c1-2-20-12(19)6-3-7-15-11(18)9-23-14-17-16-13(21-14)10-5-4-8-22-10/h4-5,8H,2-3,6-7,9H2,1H3,(H,15,18)
InChIKeyMMZZNLNSPJOXCP-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.35
Rot. Bonds9

About ethyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]butanoate

ethyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]butanoate (PubChem CID 2462772) has the molecular formula C14H17N3O4S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]butanoate
PubChem CID2462772
Molecular FormulaC14H17N3O4S2
Molecular Weight355.44 g/mol
Exact Mass355.07
IUPAC Nameethyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1nnc(-c2cccs2)o1
InChIInChI=1S/C14H17N3O4S2/c1-2-20-12(19)6-3-7-15-11(18)9-23-14-17-16-13(21-14)10-5-4-8-22-10/h4-5,8H,2-3,6-7,9H2,1H3,(H,15,18)
InChIKeyMMZZNLNSPJOXCP-UHFFFAOYSA-N
XLogP2.35
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]butanoate with MolForge

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Related Compounds

N-methyl-2-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]acetamide
CID 8582336
N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 8951232
N-propan-2-yl-2-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]acetamide
CID 8582333
(2R)-N-propyl-2-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]propanamide
CID 8582329
N,N-dimethyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7981720
N-(2-ethylphenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7981797
N-[(2R)-octan-2-yl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 8640251
N-(2-methylpropylcarbamoyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2592943
N-[(2-fluorophenyl)methyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 8640266
methyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2552749
N-benzhydryl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2083119
N-[1-(4-ethylphenyl)ethyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78588057

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]butanoate (CID 2462772) is ethyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CSc1nnc(-c2cccs2)o1.
What is the InChIKey of ethyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]butanoate?
The InChIKey is MMZZNLNSPJOXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S2/c1-2-20-12(19)6-3-7-15-11(18)9-23-14-17-16-13(21-14)10-5-4-8-22-10/h4-5,8H,2-3,6-7,9H2,1H3,(H,15,18).
What are the key properties of ethyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]butanoate?
ethyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]butanoate has a molecular weight of 355.44 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]butanoate is sourced from PubChem (CID 2462772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).