N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(1-methyl-2-oxo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H19N5O4S — CID 30859644

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(1-methyl-2-oxo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccn(C)c1=O
InChIInChI=1S/C19H19N5O4S/c1-23-7-3-4-13(18(23)26)17-21-22-19(24(17)2)29-11-16(25)20-12-5-6-14-15(10-12)28-9-8-27-14/h3-7,10H,8-9,11H2,1-2H3,(H,20,25)
InChIKeyDQMMCDYQNKKKAN-UHFFFAOYSA-N
MW413.46 g/mol
LogP1.68
Rot. Bonds5

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(1-methyl-2-oxo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 30859644) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(1-methyl-2-oxo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(1-methyl-2-oxo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID30859644
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(1-methyl-2-oxo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccn(C)c1=O
InChIInChI=1S/C19H19N5O4S/c1-23-7-3-4-13(18(23)26)17-21-22-19(24(17)2)29-11-16(25)20-12-5-6-14-15(10-12)28-9-8-27-14/h3-7,10H,8-9,11H2,1-2H3,(H,20,25)
InChIKeyDQMMCDYQNKKKAN-UHFFFAOYSA-N
XLogP1.68
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(1-methyl-2-oxo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-[[4-methyl-5-(1-methyl-2-oxo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30859641
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2623241
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17454648
N-(3,4-dichlorophenyl)-2-[[5-(1-ethyl-2-oxo-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30859789
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5217347
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071797
N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53097525
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide
CID 18569095
N-(3-chlorophenyl)-2-[[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53097523
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 16507039
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127734
2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide
CID 31026429

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(1-methyl-2-oxo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(1-methyl-2-oxo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 30859644) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(1-methyl-2-oxo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(1-methyl-2-oxo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(1-methyl-2-oxo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccn(C)c1=O.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(1-methyl-2-oxo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DQMMCDYQNKKKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-23-7-3-4-13(18(23)26)17-21-22-19(24(17)2)29-11-16(25)20-12-5-6-14-15(10-12)28-9-8-27-14/h3-7,10H,8-9,11H2,1-2H3,(H,20,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(1-methyl-2-oxo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(1-methyl-2-oxo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 413.46 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(1-methyl-2-oxo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 30859644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).