1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one

C22H25N3O2S — CID 7539470

IUPAC1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one
SMILESCCOc1cccc2sc(N3CCN(C(=O)CCc4ccccc4)CC3)nc12
InChIInChI=1S/C22H25N3O2S/c1-2-27-18-9-6-10-19-21(18)23-22(28-19)25-15-13-24(14-16-25)20(26)12-11-17-7-4-3-5-8-17/h3-10H,2,11-16H2,1H3
InChIKeyXNKOVPHCRYIRIV-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.98
Rot. Bonds6

About 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one

1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 7539470) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID7539470
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one
SMILESCCOc1cccc2sc(N3CCN(C(=O)CCc4ccccc4)CC3)nc12
InChIInChI=1S/C22H25N3O2S/c1-2-27-18-9-6-10-19-21(18)23-22(28-19)25-15-13-24(14-16-25)20(26)12-11-17-7-4-3-5-8-17/h3-10H,2,11-16H2,1H3
InChIKeyXNKOVPHCRYIRIV-UHFFFAOYSA-N
XLogP3.98
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539422
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8719213
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-diphenylethanone
CID 41116220
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one
CID 41116250
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
CID 41086317
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 41116231
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 43982447
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 7539432
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone
CID 43983107
3-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
CID 43983106
(3,5-dichlorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43983118
1-[4-[2-(2-ethoxyphenoxy)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 48866992

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one (CID 7539470) is 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one is CCOc1cccc2sc(N3CCN(C(=O)CCc4ccccc4)CC3)nc12.
What is the InChIKey of 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is XNKOVPHCRYIRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-2-27-18-9-6-10-19-21(18)23-22(28-19)25-15-13-24(14-16-25)20(26)12-11-17-7-4-3-5-8-17/h3-10H,2,11-16H2,1H3.
What are the key properties of 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one?
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 395.53 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 7539470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).