2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]-1,3-benzothiazole

C21H22N2O2S — CID 7436023

IUPAC2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]-1,3-benzothiazole
SMILESc1ccc2c(c1)OC[C@@H](CN1CCC(c3nc4ccccc4s3)CC1)O2
InChIInChI=1S/C21H22N2O2S/c1-4-8-20-17(5-1)22-21(26-20)15-9-11-23(12-10-15)13-16-14-24-18-6-2-3-7-19(18)25-16/h1-8,15-16H,9-14H2/t16-/m1/s1
InChIKeyJKCDJIJATSFBGF-MRXNPFEDSA-N
MW366.49 g/mol
LogP4.32
Rot. Bonds3

About 2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]-1,3-benzothiazole

2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]-1,3-benzothiazole (PubChem CID 7436023) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]-1,3-benzothiazole
PubChem CID7436023
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]-1,3-benzothiazole
SMILESc1ccc2c(c1)OC[C@@H](CN1CCC(c3nc4ccccc4s3)CC1)O2
InChIInChI=1S/C21H22N2O2S/c1-4-8-20-17(5-1)22-21(26-20)15-9-11-23(12-10-15)13-16-14-24-18-6-2-3-7-19(18)25-16/h1-8,15-16H,9-14H2/t16-/m1/s1
InChIKeyJKCDJIJATSFBGF-MRXNPFEDSA-N
XLogP4.32
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]-1,3-benzothiazole with MolForge

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Related Compounds

2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-1H-benzimidazole
CID 43817655
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 124787727
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-ol
CID 60643705
(2S)-2-(1,3-benzothiazol-2-yl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrrolidine-1-carboxamide
CID 129366387
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
6-chloro-N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-1,3-benzothiazol-2-amine
CID 14048988
2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-1,3-benzothiazole
CID 75615082
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-ol
CID 110931478
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(1,4-dioxan-2-ylmethyl)acetamide
CID 3223483
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-one
CID 13253821

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]-1,3-benzothiazole (CID 7436023) is 2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]-1,3-benzothiazole is c1ccc2c(c1)OC[C@@H](CN1CCC(c3nc4ccccc4s3)CC1)O2.
What is the InChIKey of 2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]-1,3-benzothiazole?
The InChIKey is JKCDJIJATSFBGF-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-4-8-20-17(5-1)22-21(26-20)15-9-11-23(12-10-15)13-16-14-24-18-6-2-3-7-19(18)25-16/h1-8,15-16H,9-14H2/t16-/m1/s1.
What are the key properties of 2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]-1,3-benzothiazole?
2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]-1,3-benzothiazole has a molecular weight of 366.49 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 7436023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).