[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone

C17H16N4OS — CID 16764503

IUPAC[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C17H16N4OS/c22-17(13-4-3-7-18-12-13)21-10-8-20(9-11-21)16-14-5-1-2-6-15(14)23-19-16/h1-7,12H,8-11H2
InChIKeyJLGHCUUDKDDTTA-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.65
Rot. Bonds2

About [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone

[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone (PubChem CID 16764503) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone
PubChem CID16764503
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C17H16N4OS/c22-17(13-4-3-7-18-12-13)21-10-8-20(9-11-21)16-14-5-1-2-6-15(14)23-19-16/h1-7,12H,8-11H2
InChIKeyJLGHCUUDKDDTTA-UHFFFAOYSA-N
XLogP2.65
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,2-benzothiazol-3-yl)-N-(1-pyridin-3-ylpropyl)piperazine-1-carboxamide
CID 122561037
[4-(2-fluorophenyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride
CID 110756069
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(1,3-dihydro-2-benzofuran-4-yl)methanone
CID 157019312
5-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 91780975
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-imidazo[1,2-b]pyridazin-6-ylmethanone
CID 146075253
[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 122334551
4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 72865234
2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid
CID 28706038
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-([1,2,4]triazolo[1,5-a]pyridin-5-yl)methanone
CID 162638112
2-methyl-2-phenyl-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 38453759
[4-(2-hydroxybenzoyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 108533126
[4-(2-methylphenyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 70731187

Frequently Asked Questions

What is the IUPAC name of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone (CID 16764503) is [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is JLGHCUUDKDDTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c22-17(13-4-3-7-18-12-13)21-10-8-20(9-11-21)16-14-5-1-2-6-15(14)23-19-16/h1-7,12H,8-11H2.
What are the key properties of [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone?
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 324.41 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 16764503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).