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

C24H27N5O5S — CID 126363412

IUPACethyl 4-[[2-[[5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)Cc3ccc(OC)cc3)n2C)cc1
InChIInChI=1S/C24H27N5O5S/c1-4-34-23(32)17-7-9-18(10-8-17)26-22(31)15-35-24-28-27-20(29(24)2)14-25-21(30)13-16-5-11-19(33-3)12-6-16/h5-12H,4,13-15H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyLANRQMUCCBUYLO-UHFFFAOYSA-N
MW497.58 g/mol
LogP2.59
Rot. Bonds11

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

ethyl 4-[[2-[[5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126363412) has the molecular formula C24H27N5O5S and a molecular weight of 497.58 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID126363412
Molecular FormulaC24H27N5O5S
Molecular Weight497.58 g/mol
Exact Mass497.17
IUPAC Nameethyl 4-[[2-[[5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)Cc3ccc(OC)cc3)n2C)cc1
InChIInChI=1S/C24H27N5O5S/c1-4-34-23(32)17-7-9-18(10-8-17)26-22(31)15-35-24-28-27-20(29(24)2)14-25-21(30)13-16-5-11-19(33-3)12-6-16/h5-12H,4,13-15H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyLANRQMUCCBUYLO-UHFFFAOYSA-N
XLogP2.59
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44913173
4-methoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126336955
2-(4-methoxyphenyl)-N-[[4-methyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
CID 126182110
ethyl 4-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4014630
4-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 5138022
N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126160181
N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 2221899
N-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126339509
ethyl 4-[[2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3167128
ethyl 4-[[2-[[4-(4-fluorophenyl)-5-[[(4-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44911960
N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126173900
2-(4-methoxyphenyl)-N-[[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
CID 126158774

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126363412) is ethyl 4-[[2-[[5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)Cc3ccc(OC)cc3)n2C)cc1.
What is the InChIKey of ethyl 4-[[2-[[5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is LANRQMUCCBUYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5S/c1-4-34-23(32)17-7-9-18(10-8-17)26-22(31)15-35-24-28-27-20(29(24)2)14-25-21(30)13-16-5-11-19(33-3)12-6-16/h5-12H,4,13-15H2,1-3H3,(H,25,30)(H,26,31).
What are the key properties of ethyl 4-[[2-[[5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 497.58 g/mol, XLogP of 2.59, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126363412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).