2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide

C18H24N4O3S — CID 34504660

IUPAC2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)CSc1nnc([C@@H]2COc3ccccc3O2)n1C
InChIInChI=1S/C18H24N4O3S/c1-5-18(2,3)19-15(23)11-26-17-21-20-16(22(17)4)14-10-24-12-8-6-7-9-13(12)25-14/h6-9,14H,5,10-11H2,1-4H3,(H,19,23)/t14-/m0/s1
InChIKeyZJLTUROTAKNDQN-AWEZNQCLSA-N
MW376.48 g/mol
LogP2.72
Rot. Bonds6

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

2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide (PubChem CID 34504660) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
PubChem CID34504660
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)CSc1nnc([C@@H]2COc3ccccc3O2)n1C
InChIInChI=1S/C18H24N4O3S/c1-5-18(2,3)19-15(23)11-26-17-21-20-16(22(17)4)14-10-24-12-8-6-7-9-13(12)25-14/h6-9,14H,5,10-11H2,1-4H3,(H,19,23)/t14-/m0/s1
InChIKeyZJLTUROTAKNDQN-AWEZNQCLSA-N
XLogP2.72
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29352075
N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42902822
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 40953286
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylphenyl)acetamide
CID 55468405
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 42975093
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41208235
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 55322378
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide
CID 124838995
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55405000
N-benzyl-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 46668963
3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
CID 46518464
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 46810808

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide?
The IUPAC name of 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide (CID 34504660) is 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)CSc1nnc([C@@H]2COc3ccccc3O2)n1C.
What is the InChIKey of 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide?
The InChIKey is ZJLTUROTAKNDQN-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-5-18(2,3)19-15(23)11-26-17-21-20-16(22(17)4)14-10-24-12-8-6-7-9-13(12)25-14/h6-9,14H,5,10-11H2,1-4H3,(H,19,23)/t14-/m0/s1.
What are the key properties of 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide?
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 376.48 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 34504660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).