1-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazin-1-yl]ethanone

C20H22N4O3S — CID 59671573

IUPAC1-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazin-1-yl]ethanone
SMILESCOc1ccc2nc(N3CCN(C(C)=O)CC3COc3cccnc3)sc2c1
InChIInChI=1S/C20H22N4O3S/c1-14(25)23-8-9-24(15(12-23)13-27-17-4-3-7-21-11-17)20-22-18-6-5-16(26-2)10-19(18)28-20/h3-7,10-11,15H,8-9,12-13H2,1-2H3
InChIKeyXHZRFPKYJVGJFX-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.82
Rot. Bonds5

About 1-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazin-1-yl]ethanone

1-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazin-1-yl]ethanone (PubChem CID 59671573) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 1-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazin-1-yl]ethanone
PubChem CID59671573
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name1-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazin-1-yl]ethanone
SMILESCOc1ccc2nc(N3CCN(C(C)=O)CC3COc3cccnc3)sc2c1
InChIInChI=1S/C20H22N4O3S/c1-14(25)23-8-9-24(15(12-23)13-27-17-4-3-7-21-11-17)20-22-18-6-5-16(26-2)10-19(18)28-20/h3-7,10-11,15H,8-9,12-13H2,1-2H3
InChIKeyXHZRFPKYJVGJFX-UHFFFAOYSA-N
XLogP2.82
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazin-1-yl]ethanone (CID 59671573) is 1-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazin-1-yl]ethanone is COc1ccc2nc(N3CCN(C(C)=O)CC3COc3cccnc3)sc2c1.
What is the InChIKey of 1-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazin-1-yl]ethanone?
The InChIKey is XHZRFPKYJVGJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-14(25)23-8-9-24(15(12-23)13-27-17-4-3-7-21-11-17)20-22-18-6-5-16(26-2)10-19(18)28-20/h3-7,10-11,15H,8-9,12-13H2,1-2H3.
What are the key properties of 1-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazin-1-yl]ethanone?
1-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazin-1-yl]ethanone has a molecular weight of 398.49 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 59671573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).