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

C22H23N5O5S — CID 4040907

IUPACN-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C22H23N5O5S/c1-3-27-19(11-23-21(29)14-4-9-17-18(10-14)32-13-31-17)25-26-22(27)33-12-20(28)24-15-5-7-16(30-2)8-6-15/h4-10H,3,11-13H2,1-2H3,(H,23,29)(H,24,28)
InChIKeySXGCZBJBKKKNLK-UHFFFAOYSA-N
MW469.52 g/mol
LogP2.70
Rot. Bonds9

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

N-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 4040907) has the molecular formula C22H23N5O5S and a molecular weight of 469.52 g/mol. Its IUPAC name is N-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID4040907
Molecular FormulaC22H23N5O5S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC NameN-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C22H23N5O5S/c1-3-27-19(11-23-21(29)14-4-9-17-18(10-14)32-13-31-17)25-26-22(27)33-12-20(28)24-15-5-7-16(30-2)8-6-15/h4-10H,3,11-13H2,1-2H3,(H,23,29)(H,24,28)
InChIKeySXGCZBJBKKKNLK-UHFFFAOYSA-N
XLogP2.70
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl 4-[[2-[[5-[(1,3-benzodioxole-5-carbonylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3272984
methyl 4-[[2-[[4-ethyl-5-[[(4-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3268969
N-[[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 2196822
N-[[4-ethyl-5-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 17019221
N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883775
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126158961
methyl 4-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126370579
N-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 1021291
N-[1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
CID 4045084
4-methoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126336955
2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 6495499
methyl 4-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126160351

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 4040907) is N-[[4-ethyl-5-[2-(4-methoxyanilino)-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-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide is CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccc(OC)cc1.
What is the InChIKey of N-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is SXGCZBJBKKKNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5S/c1-3-27-19(11-23-21(29)14-4-9-17-18(10-14)32-13-31-17)25-26-22(27)33-12-20(28)24-15-5-7-16(30-2)8-6-15/h4-10H,3,11-13H2,1-2H3,(H,23,29)(H,24,28).
What are the key properties of N-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 469.52 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4040907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).