ethyl 3-[[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]-4-methylbenzoate

C25H29N3O4S — CID 5302946

IUPACethyl 3-[[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(CNC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)c1
InChIInChI=1S/C25H29N3O4S/c1-6-31-23(30)18-8-7-16(2)19(13-18)14-26-21(29)15-33-24-28-27-22(32-24)17-9-11-20(12-10-17)25(3,4)5/h7-13H,6,14-15H2,1-5H3,(H,26,29)
InChIKeyOFXLHCGWLJUJDL-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.93
Rot. Bonds8

About ethyl 3-[[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]-4-methylbenzoate

ethyl 3-[[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]-4-methylbenzoate (PubChem CID 5302946) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is ethyl 3-[[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]-4-methylbenzoate
PubChem CID5302946
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Nameethyl 3-[[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(CNC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)c1
InChIInChI=1S/C25H29N3O4S/c1-6-31-23(30)18-8-7-16(2)19(13-18)14-26-21(29)15-33-24-28-27-22(32-24)17-9-11-20(12-10-17)25(3,4)5/h7-13H,6,14-15H2,1-5H3,(H,26,29)
InChIKeyOFXLHCGWLJUJDL-UHFFFAOYSA-N
XLogP4.93
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]-4-methylbenzoate with MolForge

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Related Compounds

ethyl 5-[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 24571683
N-[2-(4-tert-butylphenoxy)ethyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8581995
N-[2-(4-tert-butylphenoxy)ethyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 55373048
ethyl 4-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3201439
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 7562644
methyl 4-[[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate
CID 7300790
N-(4-tert-butylphenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4312624
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 78802214
methyl 2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetate
CID 54456959
N-[(2,5-dimethylphenyl)methyl]-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 131890257
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 8582035
4-tert-butyl-N-[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]benzamide
CID 7683145

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]-4-methylbenzoate?
The IUPAC name of ethyl 3-[[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]-4-methylbenzoate (CID 5302946) is ethyl 3-[[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]-4-methylbenzoate.
What is the SMILES notation for ethyl 3-[[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]-4-methylbenzoate?
The canonical SMILES for ethyl 3-[[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]-4-methylbenzoate is CCOC(=O)c1ccc(C)c(CNC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)c1.
What is the InChIKey of ethyl 3-[[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]-4-methylbenzoate?
The InChIKey is OFXLHCGWLJUJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-6-31-23(30)18-8-7-16(2)19(13-18)14-26-21(29)15-33-24-28-27-22(32-24)17-9-11-20(12-10-17)25(3,4)5/h7-13H,6,14-15H2,1-5H3,(H,26,29).
What are the key properties of ethyl 3-[[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]-4-methylbenzoate?
ethyl 3-[[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]-4-methylbenzoate has a molecular weight of 467.59 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]-4-methylbenzoate is sourced from PubChem (CID 5302946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).