4,7-dimethoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole

C19H21N3O3S — CID 171704465

IUPAC4,7-dimethoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc(OC)c2sc(N3CCC(COc4ccncc4)C3)nc12
InChIInChI=1S/C19H21N3O3S/c1-23-15-3-4-16(24-2)18-17(15)21-19(26-18)22-10-7-13(11-22)12-25-14-5-8-20-9-6-14/h3-6,8-9,13H,7,10-12H2,1-2H3
InChIKeyZCUPJFCNCYGVDP-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.61
Rot. Bonds6

About 4,7-dimethoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole

4,7-dimethoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole (PubChem CID 171704465) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 4,7-dimethoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4,7-dimethoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole
PubChem CID171704465
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name4,7-dimethoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc(OC)c2sc(N3CCC(COc4ccncc4)C3)nc12
InChIInChI=1S/C19H21N3O3S/c1-23-15-3-4-16(24-2)18-17(15)21-19(26-18)22-10-7-13(11-22)12-25-14-5-8-20-9-6-14/h3-6,8-9,13H,7,10-12H2,1-2H3
InChIKeyZCUPJFCNCYGVDP-UHFFFAOYSA-N
XLogP3.61
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4,7-dimethoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole (CID 171704465) is 4,7-dimethoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4,7-dimethoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4,7-dimethoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole is COc1ccc(OC)c2sc(N3CCC(COc4ccncc4)C3)nc12.
What is the InChIKey of 4,7-dimethoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole?
The InChIKey is ZCUPJFCNCYGVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-23-15-3-4-16(24-2)18-17(15)21-19(26-18)22-10-7-13(11-22)12-25-14-5-8-20-9-6-14/h3-6,8-9,13H,7,10-12H2,1-2H3.
What are the key properties of 4,7-dimethoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole?
4,7-dimethoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole has a molecular weight of 371.46 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 171704465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).