4-methoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole

C18H19N3O2S — CID 171705378

IUPAC4-methoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole
SMILESCOc1cccc2sc(N3CCC(COc4ccncc4)C3)nc12
InChIInChI=1S/C18H19N3O2S/c1-22-15-3-2-4-16-17(15)20-18(24-16)21-10-7-13(11-21)12-23-14-5-8-19-9-6-14/h2-6,8-9,13H,7,10-12H2,1H3
InChIKeyBWYBJSGAAZYVBM-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.61
Rot. Bonds5

About 4-methoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole

4-methoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole (PubChem CID 171705378) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 4-methoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4-methoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole
PubChem CID171705378
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name4-methoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole
SMILESCOc1cccc2sc(N3CCC(COc4ccncc4)C3)nc12
InChIInChI=1S/C18H19N3O2S/c1-22-15-3-2-4-16-17(15)20-18(24-16)21-10-7-13(11-21)12-23-14-5-8-19-9-6-14/h2-6,8-9,13H,7,10-12H2,1H3
InChIKeyBWYBJSGAAZYVBM-UHFFFAOYSA-N
XLogP3.61
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4,7-dimethoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole
CID 171704465
4-methoxy-2-[4-(pyrazin-2-yloxymethyl)piperidin-1-yl]-1,3-benzothiazole
CID 154581269
6-fluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole
CID 171705365
5-methyl-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-thiazole
CID 171705009
4-methyl-2-[3-[(6-methylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-1,3-benzothiazole
CID 163353159
[1-(4-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanol
CID 154575671
2-(4-ethylpiperazin-1-yl)-4-methoxy-1,3-benzothiazole
CID 16849815
1-(4-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-ol
CID 171324124
4-methoxy-2-[3-[(4-methylpyrazol-1-yl)methyl]azetidin-1-yl]-1,3-benzothiazole
CID 154582840
1-[1-(4-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,3,3-trimethylurea
CID 166603719
2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole
CID 16941369
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-2-carboxylate
CID 90606419

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4-methoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole (CID 171705378) is 4-methoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4-methoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4-methoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole is COc1cccc2sc(N3CCC(COc4ccncc4)C3)nc12.
What is the InChIKey of 4-methoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole?
The InChIKey is BWYBJSGAAZYVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-22-15-3-2-4-16-17(15)20-18(24-16)21-10-7-13(11-21)12-23-14-5-8-19-9-6-14/h2-6,8-9,13H,7,10-12H2,1H3.
What are the key properties of 4-methoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole?
4-methoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole has a molecular weight of 341.44 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 171705378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).