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

C15H19N3O3S — CID 742754

IUPAC1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C15H19N3O3S/c1-2-5-14(19)17-8-10-18(11-9-17)15-12-6-3-4-7-13(12)22(20,21)16-15/h3-4,6-7H,2,5,8-11H2,1H3
InChIKeyIWRJYDPMJVYVHZ-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.08
Rot. Bonds2

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

1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butan-1-one (PubChem CID 742754) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butan-1-one
PubChem CID742754
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C15H19N3O3S/c1-2-5-14(19)17-8-10-18(11-9-17)15-12-6-3-4-7-13(12)22(20,21)16-15/h3-4,6-7H,2,5,8-11H2,1H3
InChIKeyIWRJYDPMJVYVHZ-UHFFFAOYSA-N
XLogP1.08
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butan-1-one (CID 742754) is 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butan-1-one?
The InChIKey is IWRJYDPMJVYVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-2-5-14(19)17-8-10-18(11-9-17)15-12-6-3-4-7-13(12)22(20,21)16-15/h3-4,6-7H,2,5,8-11H2,1H3.
What are the key properties of 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butan-1-one?
1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butan-1-one has a molecular weight of 321.40 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 742754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).