1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone

C20H21N3O4S — CID 1081526

IUPAC1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1
InChIInChI=1S/C20H21N3O4S/c1-15-6-8-16(9-7-15)27-14-19(24)22-10-12-23(13-11-22)20-17-4-2-3-5-18(17)28(25,26)21-20/h2-9H,10-14H2,1H3
InChIKeyGHXWNMJJHJWBOD-UHFFFAOYSA-N
MW399.47 g/mol
LogP1.67
Rot. Bonds3

About 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone

1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 1081526) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
PubChem CID1081526
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1
InChIInChI=1S/C20H21N3O4S/c1-15-6-8-16(9-7-15)27-14-19(24)22-10-12-23(13-11-22)20-17-4-2-3-5-18(17)28(25,26)21-20/h2-9H,10-14H2,1H3
InChIKeyGHXWNMJJHJWBOD-UHFFFAOYSA-N
XLogP1.67
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone (CID 1081526) is 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1.
What is the InChIKey of 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is GHXWNMJJHJWBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-15-6-8-16(9-7-15)27-14-19(24)22-10-12-23(13-11-22)20-17-4-2-3-5-18(17)28(25,26)21-20/h2-9H,10-14H2,1H3.
What are the key properties of 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 399.47 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 1081526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).