N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide

C18H19N5O4 — CID 99941171

IUPACN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide
SMILESC[C@@H](c1ccc2c(c1)OCCO2)N(C)C(=O)COc1ccc2nncn2n1
InChIInChI=1S/C18H19N5O4/c1-12(13-3-4-14-15(9-13)26-8-7-25-14)22(2)18(24)10-27-17-6-5-16-20-19-11-23(16)21-17/h3-6,9,11-12H,7-8,10H2,1-2H3/t12-/m0/s1
InChIKeyXIFSYVLNSCCUMN-LBPRGKRZSA-N
MW369.38 g/mol
LogP1.49
Rot. Bonds5

About N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide (PubChem CID 99941171) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide
PubChem CID99941171
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide
SMILESC[C@@H](c1ccc2c(c1)OCCO2)N(C)C(=O)COc1ccc2nncn2n1
InChIInChI=1S/C18H19N5O4/c1-12(13-3-4-14-15(9-13)26-8-7-25-14)22(2)18(24)10-27-17-6-5-16-20-19-11-23(16)21-17/h3-6,9,11-12H,7-8,10H2,1-2H3/t12-/m0/s1
InChIKeyXIFSYVLNSCCUMN-LBPRGKRZSA-N
XLogP1.49
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-N-methylacetamide
CID 99931726
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 96574637
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-[2-(3-methylbutyl)pyrazol-3-yl]urea
CID 118762546
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)-1-methylurea
CID 72938861
1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone
CID 70755407
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-(1-methylbenzotriazol-5-yl)urea
CID 74251545
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate
CID 66290653
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-ethoxyacetamide
CID 95358538
methyl 4-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate
CID 66097936
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 9485374
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2-methoxyphenoxy)acetamide
CID 7669767
2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone
CID 131944264

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide?
The IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide (CID 99941171) is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide.
What is the SMILES notation for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide?
The canonical SMILES for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide is C[C@@H](c1ccc2c(c1)OCCO2)N(C)C(=O)COc1ccc2nncn2n1.
What is the InChIKey of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide?
The InChIKey is XIFSYVLNSCCUMN-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19N5O4/c1-12(13-3-4-14-15(9-13)26-8-7-25-14)22(2)18(24)10-27-17-6-5-16-20-19-11-23(16)21-17/h3-6,9,11-12H,7-8,10H2,1-2H3/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide?
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide has a molecular weight of 369.38 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide is sourced from PubChem (CID 99941171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).