1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-propan-2-ylphenoxy)ethanone

C23H28N3O2S+ — CID 9237873

IUPAC1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1ccccc1OCC(=O)N1CC[NH+](Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C23H27N3O2S/c1-17(2)18-7-3-5-9-20(18)28-16-23(27)26-13-11-25(12-14-26)15-22-24-19-8-4-6-10-21(19)29-22/h3-10,17H,11-16H2,1-2H3/p+1
InChIKeyQZRHKQFNYBWJDH-UHFFFAOYSA-O
MW410.56 g/mol
LogP2.73
Rot. Bonds6

About 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-propan-2-ylphenoxy)ethanone

1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-propan-2-ylphenoxy)ethanone (PubChem CID 9237873) has the molecular formula C23H28N3O2S+ and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
PubChem CID9237873
Molecular FormulaC23H28N3O2S+
Molecular Weight410.56 g/mol
Exact Mass410.19
IUPAC Name1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1ccccc1OCC(=O)N1CC[NH+](Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C23H27N3O2S/c1-17(2)18-7-3-5-9-20(18)28-16-23(27)26-13-11-25(12-14-26)15-22-24-19-8-4-6-10-21(19)29-22/h3-10,17H,11-16H2,1-2H3/p+1
InChIKeyQZRHKQFNYBWJDH-UHFFFAOYSA-O
XLogP2.73
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-naphthalen-2-yloxyethanone
CID 8797095
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8796976
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)sulfanylethanone
CID 9237945
3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 9225894
1-(4-acetylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 112977426
(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxybutan-1-one
CID 9238943
N-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 9238370
1-(4-benzhydrylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 4945471
N-(4-fluorophenyl)-2-[4-[2-(2-propan-2-ylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9022044
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-thiophen-2-ylbutan-1-one
CID 9237891
1-(4-hydroxypiperidin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 39376391
(5R)-3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 9238071

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-propan-2-ylphenoxy)ethanone (CID 9237873) is 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-propan-2-ylphenoxy)ethanone is CC(C)c1ccccc1OCC(=O)N1CC[NH+](Cc2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-propan-2-ylphenoxy)ethanone?
The InChIKey is QZRHKQFNYBWJDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N3O2S/c1-17(2)18-7-3-5-9-20(18)28-16-23(27)26-13-11-25(12-14-26)15-22-24-19-8-4-6-10-21(19)29-22/h3-10,17H,11-16H2,1-2H3/p+1.
What are the key properties of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-propan-2-ylphenoxy)ethanone?
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-propan-2-ylphenoxy)ethanone has a molecular weight of 410.56 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 9237873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).