N-(1,3-benzodioxol-5-yl)-2-[[7-(4-ethoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide

C21H21N5O4S — CID 41160271

IUPACN-(1,3-benzodioxol-5-yl)-2-[[7-(4-ethoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(N2CCn3c(SCC(=O)Nc4ccc5c(c4)OCO5)nnc32)cc1
InChIInChI=1S/C21H21N5O4S/c1-2-28-16-6-4-15(5-7-16)25-9-10-26-20(25)23-24-21(26)31-12-19(27)22-14-3-8-17-18(11-14)30-13-29-17/h3-8,11H,2,9-10,12-13H2,1H3,(H,22,27)
InChIKeyDWPMWRJTPFRLTC-UHFFFAOYSA-N
MW439.50 g/mol
LogP3.29
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-[[7-(4-ethoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[7-(4-ethoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide (PubChem CID 41160271) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[7-(4-ethoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[7-(4-ethoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
PubChem CID41160271
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[7-(4-ethoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(N2CCn3c(SCC(=O)Nc4ccc5c(c4)OCO5)nnc32)cc1
InChIInChI=1S/C21H21N5O4S/c1-2-28-16-6-4-15(5-7-16)25-9-10-26-20(25)23-24-21(26)31-12-19(27)22-14-3-8-17-18(11-14)30-13-29-17/h3-8,11H,2,9-10,12-13H2,1H3,(H,22,27)
InChIKeyDWPMWRJTPFRLTC-UHFFFAOYSA-N
XLogP3.29
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[7-(4-ethoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 27652710
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 7561769
2-[[7-(4-ethoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-propylacetamide
CID 41160283
2-[[7-(4-ethoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 41160279
2-[[7-(4-ethoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 41160269
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 978945
2-[[7-(4-ethoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 41160264
N-(1,3-benzodioxol-5-yl)-2-[[5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2029822
N-(3,5-dimethylphenyl)-2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
CID 27476164
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50806274
2-[[6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 40982702
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17427761

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[7-(4-ethoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[7-(4-ethoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide (CID 41160271) is N-(1,3-benzodioxol-5-yl)-2-[[7-(4-ethoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[7-(4-ethoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[7-(4-ethoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(N2CCn3c(SCC(=O)Nc4ccc5c(c4)OCO5)nnc32)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[7-(4-ethoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DWPMWRJTPFRLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-2-28-16-6-4-15(5-7-16)25-9-10-26-20(25)23-24-21(26)31-12-19(27)22-14-3-8-17-18(11-14)30-13-29-17/h3-8,11H,2,9-10,12-13H2,1H3,(H,22,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[7-(4-ethoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[7-(4-ethoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide has a molecular weight of 439.50 g/mol, XLogP of 3.29, 7 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-[[7-(4-ethoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 41160271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).