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

C24H25N5O6S — CID 3272984

IUPACethyl 4-[[2-[[5-[(1,3-benzodioxole-5-carbonylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc4c(c3)OCO4)n2CC)cc1
InChIInChI=1S/C24H25N5O6S/c1-3-29-20(12-25-22(31)16-7-10-18-19(11-16)35-14-34-18)27-28-24(29)36-13-21(30)26-17-8-5-15(6-9-17)23(32)33-4-2/h5-11H,3-4,12-14H2,1-2H3,(H,25,31)(H,26,30)
InChIKeyNLXBWMCOWJIQPT-UHFFFAOYSA-N
MW511.56 g/mol
LogP2.86
Rot. Bonds10

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

ethyl 4-[[2-[[5-[(1,3-benzodioxole-5-carbonylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3272984) has the molecular formula C24H25N5O6S and a molecular weight of 511.56 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-[(1,3-benzodioxole-5-carbonylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[5-[(1,3-benzodioxole-5-carbonylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID3272984
Molecular FormulaC24H25N5O6S
Molecular Weight511.56 g/mol
Exact Mass511.15
IUPAC Nameethyl 4-[[2-[[5-[(1,3-benzodioxole-5-carbonylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc4c(c3)OCO4)n2CC)cc1
InChIInChI=1S/C24H25N5O6S/c1-3-29-20(12-25-22(31)16-7-10-18-19(11-16)35-14-34-18)27-28-24(29)36-13-21(30)26-17-8-5-15(6-9-17)23(32)33-4-2/h5-11H,3-4,12-14H2,1-2H3,(H,25,31)(H,26,30)
InChIKeyNLXBWMCOWJIQPT-UHFFFAOYSA-N
XLogP2.86
TPSA133.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.56
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

N-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 4040907
N-[[4-ethyl-5-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 17019221
methyl 4-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126370579
methyl 4-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126160351
ethyl 4-[[2-[[5-(2-anilino-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126358790
ethyl 3-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2946012
methyl 4-[[2-[[4-ethyl-5-[[(4-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3268969
ethyl 4-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 1026786
ethyl 4-[[2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3167128
2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 6495499
N-[[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 3899666
N-[[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide
CID 5169637

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[5-[(1,3-benzodioxole-5-carbonylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[5-[(1,3-benzodioxole-5-carbonylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 3272984) is ethyl 4-[[2-[[5-[(1,3-benzodioxole-5-carbonylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[5-[(1,3-benzodioxole-5-carbonylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[5-[(1,3-benzodioxole-5-carbonylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc4c(c3)OCO4)n2CC)cc1.
What is the InChIKey of ethyl 4-[[2-[[5-[(1,3-benzodioxole-5-carbonylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is NLXBWMCOWJIQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O6S/c1-3-29-20(12-25-22(31)16-7-10-18-19(11-16)35-14-34-18)27-28-24(29)36-13-21(30)26-17-8-5-15(6-9-17)23(32)33-4-2/h5-11H,3-4,12-14H2,1-2H3,(H,25,31)(H,26,30).
What are the key properties of ethyl 4-[[2-[[5-[(1,3-benzodioxole-5-carbonylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[5-[(1,3-benzodioxole-5-carbonylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 511.56 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[5-[(1,3-benzodioxole-5-carbonylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3272984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).