2-[4-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,3-benzothiazole

C19H19N3O2S — CID 171380510

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,3-benzothiazole
SMILES[2H]C1([2H])N(Cc2ccc3c(c2)OCO3)C([2H])([2H])C([2H])([2H])N(c2nc3ccccc3s2)C1([2H])[2H]
InChIInChI=1S/C19H19N3O2S/c1-2-4-18-15(3-1)20-19(25-18)22-9-7-21(8-10-22)12-14-5-6-16-17(11-14)24-13-23-16/h1-6,11H,7-10,12-13H2/i7D2,8D2,9D2,10D2
InChIKeyBYHKGNWKJMGHGE-UFBJYANTSA-N
MW361.50 g/mol
LogP3.35
Rot. Bonds3

About 2-[4-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,3-benzothiazole

2-[4-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,3-benzothiazole (PubChem CID 171380510) has the molecular formula C19H19N3O2S and a molecular weight of 361.50 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,3-benzothiazole
PubChem CID171380510
Molecular FormulaC19H19N3O2S
Molecular Weight361.50 g/mol
Exact Mass361.17
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,3-benzothiazole
SMILES[2H]C1([2H])N(Cc2ccc3c(c2)OCO3)C([2H])([2H])C([2H])([2H])N(c2nc3ccccc3s2)C1([2H])[2H]
InChIInChI=1S/C19H19N3O2S/c1-2-4-18-15(3-1)20-19(25-18)22-9-7-21(8-10-22)12-14-5-6-16-17(11-14)24-13-23-16/h1-6,11H,7-10,12-13H2/i7D2,8D2,9D2,10D2
InChIKeyBYHKGNWKJMGHGE-UFBJYANTSA-N
XLogP3.35
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.50
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,3-benzothiazole with MolForge

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-chloro-1,3-benzothiazole
CID 90601908
2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-1,3-benzothiazole
CID 75615082
1-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuterio-4-pyrimidin-2-ylpiperazine
CID 12804974
N-(1,3-benzodioxol-5-ylmethyl)-1-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 3222648
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one
CID 56689371
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1484927
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole
CID 90601937
(4S)-4-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-2-(1,3-benzothiazol-2-yl)-5-methyl-4H-pyrazol-3-one
CID 11898536
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide
CID 117091177
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazole
CID 8023046
1-(1,3-benzodioxol-5-yl)-3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 5296810
2-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]acetamide
CID 41107190

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,3-benzothiazole (CID 171380510) is 2-[4-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,3-benzothiazole is [2H]C1([2H])N(Cc2ccc3c(c2)OCO3)C([2H])([2H])C([2H])([2H])N(c2nc3ccccc3s2)C1([2H])[2H].
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,3-benzothiazole?
The InChIKey is BYHKGNWKJMGHGE-UFBJYANTSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-2-4-18-15(3-1)20-19(25-18)22-9-7-21(8-10-22)12-14-5-6-16-17(11-14)24-13-23-16/h1-6,11H,7-10,12-13H2/i7D2,8D2,9D2,10D2.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,3-benzothiazole?
2-[4-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,3-benzothiazole has a molecular weight of 361.50 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 171380510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).