5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one

C23H25N3O2S — CID 31363186

IUPAC5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one
SMILESO=C(CCCCc1nc2ccccc2s1)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C23H25N3O2S/c27-22(13-7-6-12-21-24-19-10-4-5-11-20(19)29-21)25-14-16-26(17-15-25)23(28)18-8-2-1-3-9-18/h1-5,8-11H,6-7,12-17H2
InChIKeyFYAXUGVELMKNPP-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.99
Rot. Bonds6

About 5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one

5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one (PubChem CID 31363186) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one
PubChem CID31363186
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one
SMILESO=C(CCCCc1nc2ccccc2s1)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C23H25N3O2S/c27-22(13-7-6-12-21-24-19-10-4-5-11-20(19)29-21)25-14-16-26(17-15-25)23(28)18-8-2-1-3-9-18/h1-5,8-11H,6-7,12-17H2
InChIKeyFYAXUGVELMKNPP-UHFFFAOYSA-N
XLogP3.99
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]propan-1-one
CID 32522024
2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzoylpiperazin-1-yl)ethanone
CID 18112451
1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623
5-(1,3-benzothiazol-2-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 34441872
1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250889
1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
4-[5-(1,3-benzothiazol-2-yl)pentanoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 37443565
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 119409407
5-(1,3-benzothiazol-2-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 134045139
5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one
CID 119644362
(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 125149514

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one (CID 31363186) is 5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one is O=C(CCCCc1nc2ccccc2s1)N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one?
The InChIKey is FYAXUGVELMKNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c27-22(13-7-6-12-21-24-19-10-4-5-11-20(19)29-21)25-14-16-26(17-15-25)23(28)18-8-2-1-3-9-18/h1-5,8-11H,6-7,12-17H2.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one?
5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one has a molecular weight of 407.54 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one is sourced from PubChem (CID 31363186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).