1,3-benzothiazol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone

C17H16N4OS — CID 127045816

IUPAC1,3-benzothiazol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(c1nc2ccccc2s1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C17H16N4OS/c22-17(16-19-14-3-1-2-4-15(14)23-16)21-11-9-20(10-12-21)13-5-7-18-8-6-13/h1-8H,9-12H2
InChIKeyJZVXJQZXMHUXNU-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.65
Rot. Bonds2

About 1,3-benzothiazol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone

1,3-benzothiazol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 127045816) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID127045816
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name1,3-benzothiazol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(c1nc2ccccc2s1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C17H16N4OS/c22-17(16-19-14-3-1-2-4-15(14)23-16)21-11-9-20(10-12-21)13-5-7-18-8-6-13/h1-8H,9-12H2
InChIKeyJZVXJQZXMHUXNU-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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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of 1,3-benzothiazol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 127045816) is 1,3-benzothiazol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for 1,3-benzothiazol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for 1,3-benzothiazol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone is O=C(c1nc2ccccc2s1)N1CCN(c2ccncc2)CC1.
What is the InChIKey of 1,3-benzothiazol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is JZVXJQZXMHUXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c22-17(16-19-14-3-1-2-4-15(14)23-16)21-11-9-20(10-12-21)13-5-7-18-8-6-13/h1-8H,9-12H2.
What are the key properties of 1,3-benzothiazol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone?
1,3-benzothiazol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone 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 1,3-benzothiazol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 127045816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).