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

C20H20N4O3S — CID 18134437

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCN(CC1COc2ccccc2O1)C(=O)CSc1ncn(-c2ccccc2)n1
InChIInChI=1S/C20H20N4O3S/c1-23(11-16-12-26-17-9-5-6-10-18(17)27-16)19(25)13-28-20-21-14-24(22-20)15-7-3-2-4-8-15/h2-10,14,16H,11-13H2,1H3
InChIKeyLURBTXQFHLRXFJ-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.66
Rot. Bonds6

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

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 18134437) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID18134437
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCN(CC1COc2ccccc2O1)C(=O)CSc1ncn(-c2ccccc2)n1
InChIInChI=1S/C20H20N4O3S/c1-23(11-16-12-26-17-9-5-6-10-18(17)27-16)19(25)13-28-20-21-14-24(22-20)15-7-3-2-4-8-15/h2-10,14,16H,11-13H2,1H3
InChIKeyLURBTXQFHLRXFJ-UHFFFAOYSA-N
XLogP2.66
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17445092
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
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-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-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 18101525
2-(2,5-difluorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 18098542
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
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[(4R)-4-methyl-2,5-dioxo-3-phenylimidazolidin-1-yl]acetamide
CID 30472651
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 9379601
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide
CID 40730819
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 112792018
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8848507

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 18134437) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[(1-phenyl-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-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CN(CC1COc2ccccc2O1)C(=O)CSc1ncn(-c2ccccc2)n1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is LURBTXQFHLRXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-23(11-16-12-26-17-9-5-6-10-18(17)27-16)19(25)13-28-20-21-14-24(22-20)15-7-3-2-4-8-15/h2-10,14,16H,11-13H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 396.47 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 18134437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).