1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-ethoxyphenyl)propan-1-one

C23H27N3O2S — CID 8732892

IUPAC1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-ethoxyphenyl)propan-1-one
SMILESCCOc1ccccc1CCC(=O)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C23H27N3O2S/c1-2-28-20-9-5-3-7-18(20)11-12-23(27)26-15-13-25(14-16-26)17-22-24-19-8-4-6-10-21(19)29-22/h3-10H,2,11-17H2,1H3
InChIKeyZTADPUVNYWVRGM-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.97
Rot. Bonds7

About 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-ethoxyphenyl)propan-1-one

1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-ethoxyphenyl)propan-1-one (PubChem CID 8732892) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-ethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-ethoxyphenyl)propan-1-one
PubChem CID8732892
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-ethoxyphenyl)propan-1-one
SMILESCCOc1ccccc1CCC(=O)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C23H27N3O2S/c1-2-28-20-9-5-3-7-18(20)11-12-23(27)26-15-13-25(14-16-26)17-22-24-19-8-4-6-10-21(19)29-22/h3-10H,2,11-17H2,1H3
InChIKeyZTADPUVNYWVRGM-UHFFFAOYSA-N
XLogP3.97
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 9237667
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 51290076
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-ethoxyphenyl)propanamide
CID 51208011
1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
1-(4-acetyl-1,4-diazepan-1-yl)-3-(2-ethoxyphenyl)propan-1-one
CID 134061684
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone
CID 9237723
[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate
CID 9239432
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 9239348
1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110613299
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 9237692
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 9239011

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-ethoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-ethoxyphenyl)propan-1-one (CID 8732892) is 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-ethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-ethoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-ethoxyphenyl)propan-1-one is CCOc1ccccc1CCC(=O)N1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-ethoxyphenyl)propan-1-one?
The InChIKey is ZTADPUVNYWVRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-2-28-20-9-5-3-7-18(20)11-12-23(27)26-15-13-25(14-16-26)17-22-24-19-8-4-6-10-21(19)29-22/h3-10H,2,11-17H2,1H3.
What are the key properties of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-ethoxyphenyl)propan-1-one?
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-ethoxyphenyl)propan-1-one has a molecular weight of 409.56 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-ethoxyphenyl)propan-1-one is sourced from PubChem (CID 8732892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).