5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole

C18H20N4O2S — CID 66797139

IUPAC5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc2sc(N3CCNCC3COc3cccnc3)nc2c1
InChIInChI=1S/C18H20N4O2S/c1-23-14-4-5-17-16(9-14)21-18(25-17)22-8-7-20-10-13(22)12-24-15-3-2-6-19-11-15/h2-6,9,11,13,20H,7-8,10,12H2,1H3
InChIKeySDUABLPTWFDAHS-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.56
Rot. Bonds5

About 5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole

5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 66797139) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID66797139
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc2sc(N3CCNCC3COc3cccnc3)nc2c1
InChIInChI=1S/C18H20N4O2S/c1-23-14-4-5-17-16(9-14)21-18(25-17)22-8-7-20-10-13(22)12-24-15-3-2-6-19-11-15/h2-6,9,11,13,20H,7-8,10,12H2,1H3
InChIKeySDUABLPTWFDAHS-UHFFFAOYSA-N
XLogP2.56
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole (CID 66797139) is 5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole is COc1ccc2sc(N3CCNCC3COc3cccnc3)nc2c1.
What is the InChIKey of 5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is SDUABLPTWFDAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-23-14-4-5-17-16(9-14)21-18(25-17)22-8-7-20-10-13(22)12-24-15-3-2-6-19-11-15/h2-6,9,11,13,20H,7-8,10,12H2,1H3.
What are the key properties of 5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole?
5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 356.45 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 66797139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).