2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl benzoate

C20H21N3O4S — CID 1257099

IUPAC2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl benzoate
SMILESO=C(OCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccccc1
InChIInChI=1S/C20H21N3O4S/c24-20(16-6-2-1-3-7-16)27-15-14-22-10-12-23(13-11-22)19-17-8-4-5-9-18(17)28(25,26)21-19/h1-9H,10-15H2
InChIKeyKSFCJBXQZYBTID-UHFFFAOYSA-N
MW399.47 g/mol
LogP1.61
Rot. Bonds4

About 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl benzoate

2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl benzoate (PubChem CID 1257099) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl benzoate.

Molecular Properties

Compound Name2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl benzoate
PubChem CID1257099
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl benzoate
SMILESO=C(OCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccccc1
InChIInChI=1S/C20H21N3O4S/c24-20(16-6-2-1-3-7-16)27-15-14-22-10-12-23(13-11-22)19-17-8-4-5-9-18(17)28(25,26)21-19/h1-9H,10-15H2
InChIKeyKSFCJBXQZYBTID-UHFFFAOYSA-N
XLogP1.61
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl benzoate?
The IUPAC name of 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl benzoate (CID 1257099) is 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl benzoate.
What is the SMILES notation for 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl benzoate?
The canonical SMILES for 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl benzoate is O=C(OCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccccc1.
What is the InChIKey of 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl benzoate?
The InChIKey is KSFCJBXQZYBTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c24-20(16-6-2-1-3-7-16)27-15-14-22-10-12-23(13-11-22)19-17-8-4-5-9-18(17)28(25,26)21-19/h1-9H,10-15H2.
What are the key properties of 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl benzoate?
2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl benzoate has a molecular weight of 399.47 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl benzoate is sourced from PubChem (CID 1257099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).