1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-phenoxyethanone

C20H19N3O3S — CID 100816308

IUPAC1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCN(C(=O)c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H19N3O3S/c24-18(14-26-15-6-2-1-3-7-15)22-10-12-23(13-11-22)20(25)19-21-16-8-4-5-9-17(16)27-19/h1-9H,10-14H2
InChIKeyLUQLOMKHXDYEMF-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.66
Rot. Bonds4

About 1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-phenoxyethanone

1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-phenoxyethanone (PubChem CID 100816308) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-phenoxyethanone
PubChem CID100816308
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCN(C(=O)c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H19N3O3S/c24-18(14-26-15-6-2-1-3-7-15)22-10-12-23(13-11-22)20(25)19-21-16-8-4-5-9-17(16)27-19/h1-9H,10-14H2
InChIKeyLUQLOMKHXDYEMF-UHFFFAOYSA-N
XLogP2.66
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 100816307
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
1,3-benzothiazol-2-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 121105796
1,3-benzothiazol-2-yl-[4-(2-hydroxypropyl)piperazin-1-yl]methanone;hydrochloride
CID 71783267
4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 78878451
[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
CID 51897904
2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzoylpiperazin-1-yl)ethanone
CID 18112451
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 9237692
1,3-benzothiazol-2-yl-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methanone
CID 126855118
1-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-phenylethanone
CID 695003
1,3-benzothiazol-2-yl-[4-(1,3-oxazol-2-yl)piperidin-1-yl]methanone
CID 126857975

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-phenoxyethanone (CID 100816308) is 1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCN(C(=O)c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is LUQLOMKHXDYEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c24-18(14-26-15-6-2-1-3-7-15)22-10-12-23(13-11-22)20(25)19-21-16-8-4-5-9-17(16)27-19/h1-9H,10-14H2.
What are the key properties of 1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-phenoxyethanone?
1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 381.46 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 100816308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).