N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H24N4O5S — CID 43883775

IUPACN-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1C(C)Oc1ccc(OC)cc1
InChIInChI=1S/C22H24N4O5S/c1-4-26-21(14(2)31-17-8-6-16(28-3)7-9-17)24-25-22(26)32-12-20(27)23-15-5-10-18-19(11-15)30-13-29-18/h5-11,14H,4,12-13H2,1-3H3,(H,23,27)
InChIKeyJCIVENLNWMVZJQ-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.91
Rot. Bonds9

About N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43883775) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43883775
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1C(C)Oc1ccc(OC)cc1
InChIInChI=1S/C22H24N4O5S/c1-4-26-21(14(2)31-17-8-6-16(28-3)7-9-17)24-25-22(26)32-12-20(27)23-15-5-10-18-19(11-15)30-13-29-18/h5-11,14H,4,12-13H2,1-3H3,(H,23,27)
InChIKeyJCIVENLNWMVZJQ-UHFFFAOYSA-N
XLogP3.91
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3157767
N-(3-bromophenyl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883783
N-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 4040907
2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 19641195
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
N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870061
N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 7992428
N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43866665
2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 19637323
N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306990
N-[1-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
CID 3482926
2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306996

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43883775) is N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1C(C)Oc1ccc(OC)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JCIVENLNWMVZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-4-26-21(14(2)31-17-8-6-16(28-3)7-9-17)24-25-22(26)32-12-20(27)23-15-5-10-18-19(11-15)30-13-29-18/h5-11,14H,4,12-13H2,1-3H3,(H,23,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 456.52 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43883775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).