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

C15H19N3OS — CID 7136463

IUPAC1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C15H19N3OS/c1-2-5-14(19)17-8-10-18(11-9-17)15-16-12-6-3-4-7-13(12)20-15/h3-4,6-7H,2,5,8-11H2,1H3
InChIKeyFQVQCAZFMINJAJ-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.74
Rot. Bonds3

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

1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one (PubChem CID 7136463) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
PubChem CID7136463
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C15H19N3OS/c1-2-5-14(19)17-8-10-18(11-9-17)15-16-12-6-3-4-7-13(12)20-15/h3-4,6-7H,2,5,8-11H2,1H3
InChIKeyFQVQCAZFMINJAJ-UHFFFAOYSA-N
XLogP2.74
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one (CID 7136463) is 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?
The InChIKey is FQVQCAZFMINJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-2-5-14(19)17-8-10-18(11-9-17)15-16-12-6-3-4-7-13(12)20-15/h3-4,6-7H,2,5,8-11H2,1H3.
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one has a molecular weight of 289.40 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 7136463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).