5-(1,3-benzothiazol-2-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-1-one

C22H26N4OS — CID 134045139

IUPAC5-(1,3-benzothiazol-2-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-1-one
SMILESO=C(CCCCc1nc2ccccc2s1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C22H26N4OS/c27-22(10-4-3-9-21-24-19-7-1-2-8-20(19)28-21)26-14-12-25(13-15-26)17-18-6-5-11-23-16-18/h1-2,5-8,11,16H,3-4,9-10,12-15,17H2
InChIKeyJYSQZYRHNSLWFU-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.75
Rot. Bonds7

About 5-(1,3-benzothiazol-2-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-1-one

5-(1,3-benzothiazol-2-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-1-one (PubChem CID 134045139) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-1-one
PubChem CID134045139
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name5-(1,3-benzothiazol-2-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-1-one
SMILESO=C(CCCCc1nc2ccccc2s1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C22H26N4OS/c27-22(10-4-3-9-21-24-19-7-1-2-8-20(19)28-21)26-14-12-25(13-15-26)17-18-6-5-11-23-16-18/h1-2,5-8,11,16H,3-4,9-10,12-15,17H2
InChIKeyJYSQZYRHNSLWFU-UHFFFAOYSA-N
XLogP3.75
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzothiazol-2-yl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]pentan-1-one
CID 17455873
5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one
CID 31363186
3-(1,3-benzothiazol-2-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 9180739
5-(1,3-benzothiazol-2-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 34441872
3-(1,3-benzothiazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 17465876
1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623
5-(1,3-benzothiazol-2-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one;dihydrochloride
CID 120731329
1-[4-[[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one
CID 20918556
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
4-(1,3-benzothiazol-2-yl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 31792498

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-1-one (CID 134045139) is 5-(1,3-benzothiazol-2-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-1-one is O=C(CCCCc1nc2ccccc2s1)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-1-one?
The InChIKey is JYSQZYRHNSLWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c27-22(10-4-3-9-21-24-19-7-1-2-8-20(19)28-21)26-14-12-25(13-15-26)17-18-6-5-11-23-16-18/h1-2,5-8,11,16H,3-4,9-10,12-15,17H2.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-1-one?
5-(1,3-benzothiazol-2-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-1-one has a molecular weight of 394.54 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 134045139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).