[2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone

C23H31N5O3S — CID 118903025

IUPAC[2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(c1ccc2c(c1)OCCO2)N1CCN(c2ncc(C(=O)N3CCN(C)CC3)s2)CC1
InChIInChI=1S/C23H31N5O3S/c1-17(18-3-4-19-20(15-18)31-14-13-30-19)26-9-11-28(12-10-26)23-24-16-21(32-23)22(29)27-7-5-25(2)6-8-27/h3-4,15-17H,5-14H2,1-2H3
InChIKeyDJIIAJMZLCJGHS-UHFFFAOYSA-N
MW457.60 g/mol
LogP2.19
Rot. Bonds4

About [2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone

[2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 118903025) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is [2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID118903025
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC Name[2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(c1ccc2c(c1)OCCO2)N1CCN(c2ncc(C(=O)N3CCN(C)CC3)s2)CC1
InChIInChI=1S/C23H31N5O3S/c1-17(18-3-4-19-20(15-18)31-14-13-30-19)26-9-11-28(12-10-26)23-24-16-21(32-23)22(29)27-7-5-25(2)6-8-27/h3-4,15-17H,5-14H2,1-2H3
InChIKeyDJIIAJMZLCJGHS-UHFFFAOYSA-N
XLogP2.19
TPSA61.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 118911289
lithium 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 118902878
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]butan-1-one
CID 155378039
2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid
CID 118902926
2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]pyrimidine
CID 118902935
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone
CID 118903010
ethyl 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 118902991
1-[5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-methylbutan-1-one;ethane
CID 145356805
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride
CID 53314046
1,3-benzodioxol-5-yl-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 133309338
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
CID 118911328
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118911244

Frequently Asked Questions

What is the IUPAC name of [2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 118903025) is [2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone is CC(c1ccc2c(c1)OCCO2)N1CCN(c2ncc(C(=O)N3CCN(C)CC3)s2)CC1.
What is the InChIKey of [2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is DJIIAJMZLCJGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-17(18-3-4-19-20(15-18)31-14-13-30-19)26-9-11-28(12-10-26)23-24-16-21(32-23)22(29)27-7-5-25(2)6-8-27/h3-4,15-17H,5-14H2,1-2H3.
What are the key properties of [2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
[2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 457.60 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 118903025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).