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

C15H18N2O4S — CID 78790026

IUPACethyl 4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
SMILESCCOC(=O)CCCSc1nnc(-c2ccc(OC)cc2)o1
InChIInChI=1S/C15H18N2O4S/c1-3-20-13(18)5-4-10-22-15-17-16-14(21-15)11-6-8-12(19-2)9-7-11/h6-9H,3-5,10H2,1-2H3
InChIKeyWELSTGLEJICFCW-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.18
Rot. Bonds8

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

ethyl 4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate (PubChem CID 78790026) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is ethyl 4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
PubChem CID78790026
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Nameethyl 4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
SMILESCCOC(=O)CCCSc1nnc(-c2ccc(OC)cc2)o1
InChIInChI=1S/C15H18N2O4S/c1-3-20-13(18)5-4-10-22-15-17-16-14(21-15)11-6-8-12(19-2)9-7-11/h6-9H,3-5,10H2,1-2H3
InChIKeyWELSTGLEJICFCW-UHFFFAOYSA-N
XLogP3.18
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 3298737
N,N-diethyl-3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 3922572
4-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139568659
propyl 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 2281095
N-(4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1112961
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086523
methyl 4-[[5-(2-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 139557948
ethyl 2-[[5-(4-acetamidophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 6494283
N-(4-methoxyphenyl)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 60529197
diethyl 5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 2128947
N-(2-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 4017251
4-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139557932

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate?
The IUPAC name of ethyl 4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate (CID 78790026) is ethyl 4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl 4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl 4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate is CCOC(=O)CCCSc1nnc(-c2ccc(OC)cc2)o1.
What is the InChIKey of ethyl 4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate?
The InChIKey is WELSTGLEJICFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-3-20-13(18)5-4-10-22-15-17-16-14(21-15)11-6-8-12(19-2)9-7-11/h6-9H,3-5,10H2,1-2H3.
What are the key properties of ethyl 4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate?
ethyl 4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate has a molecular weight of 322.39 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate is sourced from PubChem (CID 78790026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).