N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H32N4O4S — CID 24574199

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)CCn1c(COc2ccccc2)nnc1SCC(=O)N(C)CC1COc2ccccc2O1
InChIInChI=1S/C26H32N4O4S/c1-19(2)13-14-30-24(17-32-20-9-5-4-6-10-20)27-28-26(30)35-18-25(31)29(3)15-21-16-33-22-11-7-8-12-23(22)34-21/h4-12,19,21H,13-18H2,1-3H3
InChIKeyKJMZYGULWVECHJ-UHFFFAOYSA-N
MW496.63 g/mol
LogP4.29
Rot. Bonds11

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 24574199) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID24574199
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)CCn1c(COc2ccccc2)nnc1SCC(=O)N(C)CC1COc2ccccc2O1
InChIInChI=1S/C26H32N4O4S/c1-19(2)13-14-30-24(17-32-20-9-5-4-6-10-20)27-28-26(30)35-18-25(31)29(3)15-21-16-33-22-11-7-8-12-23(22)34-21/h4-12,19,21H,13-18H2,1-3H3
InChIKeyKJMZYGULWVECHJ-UHFFFAOYSA-N
XLogP4.29
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

3-(N-[2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)propanamide
CID 55448559
N-cycloheptyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30390650
3-(2-bromoprop-2-enylsulfanyl)-4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazole
CID 52727884
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 18230410
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
CID 9377849
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
CID 39968448
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 24573703
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40718272
N-cyclopropyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42988345
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
CID 40986463
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18134437
2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 55322797

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 24574199) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)CCn1c(COc2ccccc2)nnc1SCC(=O)N(C)CC1COc2ccccc2O1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KJMZYGULWVECHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-19(2)13-14-30-24(17-32-20-9-5-4-6-10-20)27-28-26(30)35-18-25(31)29(3)15-21-16-33-22-11-7-8-12-23(22)34-21/h4-12,19,21H,13-18H2,1-3H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 496.63 g/mol, XLogP of 4.29, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 24574199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).