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

C23H27N3O2S — CID 2110122

IUPAC4-(1,3-benzothiazol-2-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one
SMILESCCOc1ccccc1N1CCN(C(=O)CCCc2nc3ccccc3s2)CC1
InChIInChI=1S/C23H27N3O2S/c1-2-28-20-10-5-4-9-19(20)25-14-16-26(17-15-25)23(27)13-7-12-22-24-18-8-3-6-11-21(18)29-22/h3-6,8-11H,2,7,12-17H2,1H3
InChIKeyQPTDDGXIRQTIBG-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.37
Rot. Bonds7

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

4-(1,3-benzothiazol-2-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one (PubChem CID 2110122) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one
PubChem CID2110122
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one
SMILESCCOc1ccccc1N1CCN(C(=O)CCCc2nc3ccccc3s2)CC1
InChIInChI=1S/C23H27N3O2S/c1-2-28-20-10-5-4-9-19(20)25-14-16-26(17-15-25)23(27)13-7-12-22-24-18-8-3-6-11-21(18)29-22/h3-6,8-11H,2,7,12-17H2,1H3
InChIKeyQPTDDGXIRQTIBG-UHFFFAOYSA-N
XLogP4.37
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 ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Phenoxymethyl)-1,3-benzothiazole
CID 700590
1-(1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenoxy]ethyl}piperidin-4-yl)pyrrolidin-2-one
CID 11201443
(1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenoxy]ethyl}piperidin-4-yl)methanol
CID 11211303
2-{4-[2-(Azepan-1-yl)ethoxy]phenoxy}-1,3-benzothiazole
CID 11257168
1-{2-[4-(Benzothiazol-2-yloxy)-phenoxy]-ethyl}-piperidin-4-ol
CID 11303210
1-(1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenoxy]ethyl}piperidin-4-yl)piperidin-2-one
CID 11328449
2-{4-[2-(Pyrrolidin-1-yl)ethoxy]phenoxy}-1,3-benzothiazole
CID 11484587
2-{4-[2-(Piperidin-1-yl)ethoxy]phenoxy}-1,3-benzothiazole
CID 24901580
4-{2-[4-(1,3-Benzothiazol-2-yloxy)phenoxy]ethyl}morpholine
CID 24901583
1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenoxy]ethyl}piperidine-4-carboxamide
CID 24901584
1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenoxy]ethyl}piperidin-4-amine
CID 24901585
3-(1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenoxy]ethyl}piperidin-4-yl)-1,3-oxazolidin-2-one
CID 24901586

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one (CID 2110122) is 4-(1,3-benzothiazol-2-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one is CCOc1ccccc1N1CCN(C(=O)CCCc2nc3ccccc3s2)CC1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one?
The InChIKey is QPTDDGXIRQTIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-2-28-20-10-5-4-9-19(20)25-14-16-26(17-15-25)23(27)13-7-12-22-24-18-8-3-6-11-21(18)29-22/h3-6,8-11H,2,7,12-17H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one?
4-(1,3-benzothiazol-2-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one has a molecular weight of 409.56 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 2110122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).