N-[[4-ethyl-5-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide

C21H21N5O5S — CID 17019221

IUPACN-[[4-ethyl-5-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccccc1O
InChIInChI=1S/C21H21N5O5S/c1-2-26-18(10-22-20(29)13-7-8-16-17(9-13)31-12-30-16)24-25-21(26)32-11-19(28)23-14-5-3-4-6-15(14)27/h3-9,27H,2,10-12H2,1H3,(H,22,29)(H,23,28)
InChIKeyLCACAWGIIYQFEZ-UHFFFAOYSA-N
MW455.50 g/mol
LogP2.39
Rot. Bonds8

About N-[[4-ethyl-5-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[4-ethyl-5-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 17019221) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is N-[[4-ethyl-5-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-ethyl-5-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID17019221
Molecular FormulaC21H21N5O5S
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC NameN-[[4-ethyl-5-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccccc1O
InChIInChI=1S/C21H21N5O5S/c1-2-26-18(10-22-20(29)13-7-8-16-17(9-13)31-12-30-16)24-25-21(26)32-11-19(28)23-14-5-3-4-6-15(14)27/h3-9,27H,2,10-12H2,1H3,(H,22,29)(H,23,28)
InChIKeyLCACAWGIIYQFEZ-UHFFFAOYSA-N
XLogP2.39
TPSA127.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[[4-ethyl-5-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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
ethyl 4-[[2-[[5-[(1,3-benzodioxole-5-carbonylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3272984
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 1021814
3,4-dichloro-N-[[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360491
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
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-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 3916156
N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126063113
N-[[4-ethyl-5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126166244
4-chloro-3-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 3466950
N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 3965783
N-[[4-ethyl-5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 2944982

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-5-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[4-ethyl-5-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 17019221) is N-[[4-ethyl-5-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[4-ethyl-5-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[4-ethyl-5-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide is CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccccc1O.
What is the InChIKey of N-[[4-ethyl-5-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is LCACAWGIIYQFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S/c1-2-26-18(10-22-20(29)13-7-8-16-17(9-13)31-12-30-16)24-25-21(26)32-11-19(28)23-14-5-3-4-6-15(14)27/h3-9,27H,2,10-12H2,1H3,(H,22,29)(H,23,28).
What are the key properties of N-[[4-ethyl-5-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[4-ethyl-5-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 455.50 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-5-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 17019221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).