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

C17H16N4OS — CID 121082961

IUPAC[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C17H16N4OS/c22-16(13-5-7-18-8-6-13)20-9-11-21(12-10-20)17-19-14-3-1-2-4-15(14)23-17/h1-8H,9-12H2
InChIKeyPOUTWQDVTBLZJX-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.65
Rot. Bonds2

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

[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone (PubChem CID 121082961) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone
PubChem CID121082961
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C17H16N4OS/c22-16(13-5-7-18-8-6-13)20-9-11-21(12-10-20)17-19-14-3-1-2-4-15(14)23-17/h1-8H,9-12H2
InChIKeyPOUTWQDVTBLZJX-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-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridazin-4-ylmethanone
CID 86285492
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 121082962
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 70781900
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,1,3-benzoxadiazol-5-yl)methanone
CID 70706577
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylpyrimidin-5-yl)methanone
CID 70777309
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 23741645
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539111
5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyridine-2-carbonitrile
CID 70707884
2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 24760998
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 72849189
ethane;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 157251546

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone (CID 121082961) is [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is POUTWQDVTBLZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c22-16(13-5-7-18-8-6-13)20-9-11-21(12-10-20)17-19-14-3-1-2-4-15(14)23-17/h1-8H,9-12H2.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone?
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-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-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 121082961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).