ethyl 4-[[2-[[4-methyl-5-[4-[(2-phenoxyacetyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C28H27N5O5S — CID 4211880

IUPACethyl 4-[[2-[[4-methyl-5-[4-[(2-phenoxyacetyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(NC(=O)COc4ccccc4)cc3)n2C)cc1
InChIInChI=1S/C28H27N5O5S/c1-3-37-27(36)20-11-15-22(16-12-20)30-25(35)18-39-28-32-31-26(33(28)2)19-9-13-21(14-10-19)29-24(34)17-38-23-7-5-4-6-8-23/h4-16H,3,17-18H2,1-2H3,(H,29,34)(H,30,35)
InChIKeyHLSREBXGPOHPAJ-UHFFFAOYSA-N
MW545.62 g/mol
LogP4.41
Rot. Bonds11

About ethyl 4-[[2-[[4-methyl-5-[4-[(2-phenoxyacetyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[4-methyl-5-[4-[(2-phenoxyacetyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 4211880) has the molecular formula C28H27N5O5S and a molecular weight of 545.62 g/mol. Its IUPAC name is ethyl 4-[[2-[[4-methyl-5-[4-[(2-phenoxyacetyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[4-methyl-5-[4-[(2-phenoxyacetyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID4211880
Molecular FormulaC28H27N5O5S
Molecular Weight545.62 g/mol
Exact Mass545.17
IUPAC Nameethyl 4-[[2-[[4-methyl-5-[4-[(2-phenoxyacetyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(NC(=O)COc4ccccc4)cc3)n2C)cc1
InChIInChI=1S/C28H27N5O5S/c1-3-37-27(36)20-11-15-22(16-12-20)30-25(35)18-39-28-32-31-26(33(28)2)19-9-13-21(14-10-19)29-24(34)17-38-23-7-5-4-6-8-23/h4-16H,3,17-18H2,1-2H3,(H,29,34)(H,30,35)
InChIKeyHLSREBXGPOHPAJ-UHFFFAOYSA-N
XLogP4.41
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[2-[[4-methyl-5-[4-[(2-phenoxyacetyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 19731862
ethyl 4-[[2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1293102
ethyl 4-[[2-[[4-methyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2948322
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
ethyl 3-[[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1151348
methyl 4-[[2-[[4-methyl-5-[4-(3-phenylprop-2-enoylamino)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1018228
ethyl 4-[[2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23877779
ethyl 4-[[2-[[4-methyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2219279
N-(4-ethoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1156675
2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 19643149
ethyl 4-[[2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 17269504
ethyl 4-[[2-[[4-(2,3-dimethylphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23880079

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[4-methyl-5-[4-[(2-phenoxyacetyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[4-methyl-5-[4-[(2-phenoxyacetyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 4211880) is ethyl 4-[[2-[[4-methyl-5-[4-[(2-phenoxyacetyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[4-methyl-5-[4-[(2-phenoxyacetyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[4-methyl-5-[4-[(2-phenoxyacetyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(NC(=O)COc4ccccc4)cc3)n2C)cc1.
What is the InChIKey of ethyl 4-[[2-[[4-methyl-5-[4-[(2-phenoxyacetyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is HLSREBXGPOHPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5S/c1-3-37-27(36)20-11-15-22(16-12-20)30-25(35)18-39-28-32-31-26(33(28)2)19-9-13-21(14-10-19)29-24(34)17-38-23-7-5-4-6-8-23/h4-16H,3,17-18H2,1-2H3,(H,29,34)(H,30,35).
What are the key properties of ethyl 4-[[2-[[4-methyl-5-[4-[(2-phenoxyacetyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[4-methyl-5-[4-[(2-phenoxyacetyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 545.62 g/mol, XLogP of 4.41, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[4-methyl-5-[4-[(2-phenoxyacetyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 4211880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).