2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide

C23H25N3O4S — CID 46815076

IUPAC2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)NCc1cccc(OC)c1
InChIInChI=1S/C23H25N3O4S/c1-3-26-19(17-7-8-20-21(12-17)30-10-9-29-20)14-25-23(26)31-15-22(27)24-13-16-5-4-6-18(11-16)28-2/h4-8,11-12,14H,3,9-10,13,15H2,1-2H3,(H,24,27)
InChIKeyLBRKBKXKMBMHPB-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.76
Rot. Bonds8

About 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide

2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 46815076) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID46815076
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)NCc1cccc(OC)c1
InChIInChI=1S/C23H25N3O4S/c1-3-26-19(17-7-8-20-21(12-17)30-10-9-29-20)14-25-23(26)31-15-22(27)24-13-16-5-4-6-18(11-16)28-2/h4-8,11-12,14H,3,9-10,13,15H2,1-2H3,(H,24,27)
InChIKeyLBRKBKXKMBMHPB-UHFFFAOYSA-N
XLogP3.76
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Related Compounds

2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 18193871
3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]pyridine
CID 55574764
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanamide
CID 41217865
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-methoxyphenyl)methyl]-1,3-oxazole-4-carboxamide
CID 46949198
2,2,2-trifluoroethyl N-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylethyl]carbamate
CID 56529245
2-[[4-ethyl-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 53128018
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-butyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanylacetamide
CID 3546093
N-benzyl-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500683
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 16560966
2-(4-chlorophenyl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 18074647
N-[(3-methoxyphenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16508428
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1155099

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide (CID 46815076) is 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide is CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)NCc1cccc(OC)c1.
What is the InChIKey of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is LBRKBKXKMBMHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-3-26-19(17-7-8-20-21(12-17)30-10-9-29-20)14-25-23(26)31-15-22(27)24-13-16-5-4-6-18(11-16)28-2/h4-8,11-12,14H,3,9-10,13,15H2,1-2H3,(H,24,27).
What are the key properties of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide?
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 439.54 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 46815076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).