2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one

C20H23N3O3S — CID 57066982

IUPAC2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H23N3O3S/c24-20-18-8-4-5-9-19(18)27(25,26)23(20)15-14-21-10-12-22(13-11-21)16-17-6-2-1-3-7-17/h1-9H,10-16H2
InChIKeyWEQPEFFNYGRQOJ-UHFFFAOYSA-N
MW385.49 g/mol
LogP1.65
Rot. Bonds5

About 2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 57066982) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID57066982
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H23N3O3S/c24-20-18-8-4-5-9-19(18)27(25,26)23(20)15-14-21-10-12-22(13-11-21)16-17-6-2-1-3-7-17/h1-9H,10-16H2
InChIKeyWEQPEFFNYGRQOJ-UHFFFAOYSA-N
XLogP1.65
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 57066982) is 2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1CCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is WEQPEFFNYGRQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c24-20-18-8-4-5-9-19(18)27(25,26)23(20)15-14-21-10-12-22(13-11-21)16-17-6-2-1-3-7-17/h1-9H,10-16H2.
What are the key properties of 2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 385.49 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 57066982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).