1-[(2S)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-4-methylpiperazin-1-yl]-2-methoxyethanone

C18H23N5O4 — CID 97122519

IUPAC1-[(2S)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-4-methylpiperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(C)C[C@H]1c1ncnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H23N5O4/c1-21-5-6-22(17(24)11-25-2)14(10-21)18-19-12-20-23(18)13-3-4-15-16(9-13)27-8-7-26-15/h3-4,9,12,14H,5-8,10-11H2,1-2H3/t14-/m0/s1
InChIKeyAJIOJUKDOFETID-AWEZNQCLSA-N
MW373.41 g/mol
LogP0.50
Rot. Bonds4

About 1-[(2S)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-4-methylpiperazin-1-yl]-2-methoxyethanone

1-[(2S)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-4-methylpiperazin-1-yl]-2-methoxyethanone (PubChem CID 97122519) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 1-[(2S)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-4-methylpiperazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(2S)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-4-methylpiperazin-1-yl]-2-methoxyethanone
PubChem CID97122519
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name1-[(2S)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-4-methylpiperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(C)C[C@H]1c1ncnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H23N5O4/c1-21-5-6-22(17(24)11-25-2)14(10-21)18-19-12-20-23(18)13-3-4-15-16(9-13)27-8-7-26-15/h3-4,9,12,14H,5-8,10-11H2,1-2H3/t14-/m0/s1
InChIKeyAJIOJUKDOFETID-AWEZNQCLSA-N
XLogP0.50
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-(2-methoxyethyl)pyrrolidin-3-yl]-1,2,4-triazole
CID 131916591
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2S)-4-methyl-2-phenylpiperazin-1-yl]butane-1,4-dione
CID 51926959
(5R)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
CID 164688937
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43154939
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[(3S)-3-hydroxypiperidin-1-yl]methyl]pyrazole-4-carboxylate
CID 125171295
1-[9-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
CID 133068606
2-(3,4-dichlorophenoxy)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 37021834
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 51140306
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1,2,4-triazol-3-yl]acetamide
CID 146039708
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2S)-2,4-dimethylpiperazin-1-yl]acetamide
CID 97094331
2-(3,5-dichlorophenoxy)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 55311835
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 95579710

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-4-methylpiperazin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[(2S)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-4-methylpiperazin-1-yl]-2-methoxyethanone (CID 97122519) is 1-[(2S)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-4-methylpiperazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(2S)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-4-methylpiperazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(2S)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-4-methylpiperazin-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(C)C[C@H]1c1ncnn1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[(2S)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-4-methylpiperazin-1-yl]-2-methoxyethanone?
The InChIKey is AJIOJUKDOFETID-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-21-5-6-22(17(24)11-25-2)14(10-21)18-19-12-20-23(18)13-3-4-15-16(9-13)27-8-7-26-15/h3-4,9,12,14H,5-8,10-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-4-methylpiperazin-1-yl]-2-methoxyethanone?
1-[(2S)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-4-methylpiperazin-1-yl]-2-methoxyethanone has a molecular weight of 373.41 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-4-methylpiperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 97122519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).