3-[[3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methyl]-1,2-benzothiazole

C17H22N2O2S — CID 122155618

IUPAC3-[[3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methyl]-1,2-benzothiazole
SMILESCC1(C2CCCN(Cc3nsc4ccccc34)C2)OCCO1
InChIInChI=1S/C17H22N2O2S/c1-17(20-9-10-21-17)13-5-4-8-19(11-13)12-15-14-6-2-3-7-16(14)22-18-15/h2-3,6-7,13H,4-5,8-12H2,1H3
InChIKeyHJTXXHHXNCOVSX-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.27
Rot. Bonds3

About 3-[[3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methyl]-1,2-benzothiazole

3-[[3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methyl]-1,2-benzothiazole (PubChem CID 122155618) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 3-[[3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methyl]-1,2-benzothiazole.

Molecular Properties

Compound Name3-[[3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methyl]-1,2-benzothiazole
PubChem CID122155618
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name3-[[3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methyl]-1,2-benzothiazole
SMILESCC1(C2CCCN(Cc3nsc4ccccc34)C2)OCCO1
InChIInChI=1S/C17H22N2O2S/c1-17(20-9-10-21-17)13-5-4-8-19(11-13)12-15-14-6-2-3-7-16(14)22-18-15/h2-3,6-7,13H,4-5,8-12H2,1H3
InChIKeyHJTXXHHXNCOVSX-UHFFFAOYSA-N
XLogP3.27
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-2-[[3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methyl]pyridin-3-ol
CID 75504151
4-[[3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methyl]thiadiazole
CID 75504152
2-ethyl-5-[[3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 75520623
3-(piperazin-1-ylmethyl)-1,2-benzothiazole
CID 96811032
isoquinolin-1-yl-[3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone
CID 75503683
3-(2-methyl-1,3-dioxolan-2-yl)-1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 75520621
1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methyl-1,3-dioxolan-2-yl)piperidine
CID 86788978
3-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,2-benzothiazole
CID 66932448
2-[2-(1,2-benzothiazol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid
CID 166307729
2-(1,2-benzothiazol-3-yl)-1-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)ethanone
CID 128890766
3-(1,2-benzothiazol-3-ylmethyl)-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole
CID 136570253
[1-(1,2-benzothiazol-3-yl)piperidin-2-yl]methanamine;hydrochloride
CID 71644476

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methyl]-1,2-benzothiazole?
The IUPAC name of 3-[[3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methyl]-1,2-benzothiazole (CID 122155618) is 3-[[3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methyl]-1,2-benzothiazole.
What is the SMILES notation for 3-[[3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methyl]-1,2-benzothiazole?
The canonical SMILES for 3-[[3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methyl]-1,2-benzothiazole is CC1(C2CCCN(Cc3nsc4ccccc34)C2)OCCO1.
What is the InChIKey of 3-[[3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methyl]-1,2-benzothiazole?
The InChIKey is HJTXXHHXNCOVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-17(20-9-10-21-17)13-5-4-8-19(11-13)12-15-14-6-2-3-7-16(14)22-18-15/h2-3,6-7,13H,4-5,8-12H2,1H3.
What are the key properties of 3-[[3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methyl]-1,2-benzothiazole?
3-[[3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methyl]-1,2-benzothiazole has a molecular weight of 318.44 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methyl]-1,2-benzothiazole is sourced from PubChem (CID 122155618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).