1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one

C17H23N3OS — CID 7538944

IUPAC1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2nc3ccc(CC)cc3s2)CC1
InChIInChI=1S/C17H23N3OS/c1-3-5-16(21)19-8-10-20(11-9-19)17-18-14-7-6-13(4-2)12-15(14)22-17/h6-7,12H,3-5,8-11H2,1-2H3
InChIKeyGRJOCIDTRFMOHM-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.31
Rot. Bonds4

About 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one

1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one (PubChem CID 7538944) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
PubChem CID7538944
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2nc3ccc(CC)cc3s2)CC1
InChIInChI=1S/C17H23N3OS/c1-3-5-16(21)19-8-10-20(11-9-19)17-18-14-7-6-13(4-2)12-15(14)22-17/h6-7,12H,3-5,8-11H2,1-2H3
InChIKeyGRJOCIDTRFMOHM-UHFFFAOYSA-N
XLogP3.31
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one (CID 7538944) is 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(c2nc3ccc(CC)cc3s2)CC1.
What is the InChIKey of 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?
The InChIKey is GRJOCIDTRFMOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-3-5-16(21)19-8-10-20(11-9-19)17-18-14-7-6-13(4-2)12-15(14)22-17/h6-7,12H,3-5,8-11H2,1-2H3.
What are the key properties of 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?
1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one has a molecular weight of 317.46 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 7538944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).