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

C15H18ClN3OS — CID 7539094

IUPAC1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C15H18ClN3OS/c1-2-3-14(20)18-6-8-19(9-7-18)15-17-12-5-4-11(16)10-13(12)21-15/h4-5,10H,2-3,6-9H2,1H3
InChIKeyAUVHRRCNRBLOHM-UHFFFAOYSA-N
MW323.85 g/mol
LogP3.40
Rot. Bonds3

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

1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one (PubChem CID 7539094) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
PubChem CID7539094
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C15H18ClN3OS/c1-2-3-14(20)18-6-8-19(9-7-18)15-17-12-5-4-11(16)10-13(12)21-15/h4-5,10H,2-3,6-9H2,1H3
InChIKeyAUVHRRCNRBLOHM-UHFFFAOYSA-N
XLogP3.40
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one (CID 7539094) is 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?
The InChIKey is AUVHRRCNRBLOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c1-2-3-14(20)18-6-8-19(9-7-18)15-17-12-5-4-11(16)10-13(12)21-15/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one has a molecular weight of 323.85 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 7539094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).