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

C20H22N4O3S — CID 126822306

IUPAC1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[(6-methoxy-3-pyridinyl)methoxy]ethanone
SMILESCOc1ccc(COCC(=O)N2CCN(c3nc4ccccc4s3)CC2)cn1
InChIInChI=1S/C20H22N4O3S/c1-26-18-7-6-15(12-21-18)13-27-14-19(25)23-8-10-24(11-9-23)20-22-16-4-2-3-5-17(16)28-20/h2-7,12H,8-11,13-14H2,1H3
InChIKeyVUPMAHOEDIQWMQ-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.57
Rot. Bonds6

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

1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[(6-methoxy-3-pyridinyl)methoxy]ethanone (PubChem CID 126822306) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[(6-methoxy-3-pyridinyl)methoxy]ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[(6-methoxy-3-pyridinyl)methoxy]ethanone
PubChem CID126822306
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[(6-methoxy-3-pyridinyl)methoxy]ethanone
SMILESCOc1ccc(COCC(=O)N2CCN(c3nc4ccccc4s3)CC2)cn1
InChIInChI=1S/C20H22N4O3S/c1-26-18-7-6-15(12-21-18)13-27-14-19(25)23-8-10-24(11-9-23)20-22-16-4-2-3-5-17(16)28-20/h2-7,12H,8-11,13-14H2,1H3
InChIKeyVUPMAHOEDIQWMQ-UHFFFAOYSA-N
XLogP2.57
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[(6-methoxy-3-pyridinyl)methoxy]ethanone with MolForge

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Related Compounds

2-[(6-methoxy-3-pyridinyl)methoxy]-1-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethanone
CID 126822666
2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 24760998
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 70781900
2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9034088
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
CID 95882648
2-[(6-methoxy-3-pyridinyl)methoxy]-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 126838363
N-[4-[2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]phenyl]methanesulfinamide
CID 155161735
1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 108732959
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylpyrimidin-5-yl)methanone
CID 70777309
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-propylpiperazin-1-yl)ethanone;propane
CID 143404437
2-(4-methoxyphenoxy)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 43982136

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[(6-methoxy-3-pyridinyl)methoxy]ethanone?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[(6-methoxy-3-pyridinyl)methoxy]ethanone (CID 126822306) is 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[(6-methoxy-3-pyridinyl)methoxy]ethanone.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[(6-methoxy-3-pyridinyl)methoxy]ethanone?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[(6-methoxy-3-pyridinyl)methoxy]ethanone is COc1ccc(COCC(=O)N2CCN(c3nc4ccccc4s3)CC2)cn1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[(6-methoxy-3-pyridinyl)methoxy]ethanone?
The InChIKey is VUPMAHOEDIQWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-26-18-7-6-15(12-21-18)13-27-14-19(25)23-8-10-24(11-9-23)20-22-16-4-2-3-5-17(16)28-20/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[(6-methoxy-3-pyridinyl)methoxy]ethanone?
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[(6-methoxy-3-pyridinyl)methoxy]ethanone has a molecular weight of 398.49 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[(6-methoxy-3-pyridinyl)methoxy]ethanone is sourced from PubChem (CID 126822306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).