2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methoxy]-1,3-benzothiazole

C18H20N2O2S — CID 11099519

IUPAC2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methoxy]-1,3-benzothiazole
SMILESCc1c(OCC(C)C)ccnc1COc1nc2ccccc2s1
InChIInChI=1S/C18H20N2O2S/c1-12(2)10-21-16-8-9-19-15(13(16)3)11-22-18-20-14-6-4-5-7-17(14)23-18/h4-9,12H,10-11H2,1-3H3
InChIKeyADQIUEJMAYHEDE-UHFFFAOYSA-N
MW328.44 g/mol
LogP4.61
Rot. Bonds6

About 2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methoxy]-1,3-benzothiazole

2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methoxy]-1,3-benzothiazole (PubChem CID 11099519) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methoxy]-1,3-benzothiazole
PubChem CID11099519
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methoxy]-1,3-benzothiazole
SMILESCc1c(OCC(C)C)ccnc1COc1nc2ccccc2s1
InChIInChI=1S/C18H20N2O2S/c1-12(2)10-21-16-8-9-19-15(13(16)3)11-22-18-20-14-6-4-5-7-17(14)23-18/h4-9,12H,10-11H2,1-3H3
InChIKeyADQIUEJMAYHEDE-UHFFFAOYSA-N
XLogP4.61
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenoxy]ethyl}-4-phenylpiperidin-4-ol
CID 11155062
(1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenoxy]ethyl}piperidin-4-yl)methanol
CID 11211303
2-{4-[2-(Azepan-1-yl)ethoxy]phenoxy}-1,3-benzothiazole
CID 11257168
1-{2-[4-(Benzothiazol-2-yloxy)-phenoxy]-ethyl}-piperidin-4-ol
CID 11303210
2-{4-[2-(Pyrrolidin-1-yl)ethoxy]phenoxy}-1,3-benzothiazole
CID 11484587
2-{4-[2-(Piperidin-1-yl)ethoxy]phenoxy}-1,3-benzothiazole
CID 24901580
4-{2-[4-(1,3-Benzothiazol-2-yloxy)phenoxy]ethyl}morpholine
CID 24901583
2-{4-[3-(Piperidin-1-yl)propoxy]phenoxy}-1,3-benzothiazole
CID 24901594
2-(Chroman-3-yl)-6-(pyridin-4-yl)benzo[d]thiazole
CID 46879639
2-[4-(Piperidin-1-ylmethyl)phenoxy]-[1,3]thiazolo[5,4-c]pyridine
CID 57448310
2-(2-Phenoxypyridin-3-Yl)[1,3]thiazolo[5,4-C]pyridine
CID 121231473
2-[1-(3-Phenoxypropyl)piperidin-4-yl]-1,3-benzothiazole
CID 17590403

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methoxy]-1,3-benzothiazole?
The IUPAC name of 2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methoxy]-1,3-benzothiazole (CID 11099519) is 2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methoxy]-1,3-benzothiazole.
What is the SMILES notation for 2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methoxy]-1,3-benzothiazole?
The canonical SMILES for 2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methoxy]-1,3-benzothiazole is Cc1c(OCC(C)C)ccnc1COc1nc2ccccc2s1.
What is the InChIKey of 2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methoxy]-1,3-benzothiazole?
The InChIKey is ADQIUEJMAYHEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-12(2)10-21-16-8-9-19-15(13(16)3)11-22-18-20-14-6-4-5-7-17(14)23-18/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methoxy]-1,3-benzothiazole?
2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methoxy]-1,3-benzothiazole has a molecular weight of 328.44 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methoxy]-1,3-benzothiazole is sourced from PubChem (CID 11099519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).