6-(4-phenylpiperazin-1-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole

C18H17N3O2S — CID 3245124

IUPAC6-(4-phenylpiperazin-1-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole
SMILESc1ccc(N2CCN(c3nc4cc5c(cc4s3)OCO5)CC2)cc1
InChIInChI=1S/C18H17N3O2S/c1-2-4-13(5-3-1)20-6-8-21(9-7-20)18-19-14-10-15-16(23-12-22-15)11-17(14)24-18/h1-5,10-11H,6-9,12H2
InChIKeyXEMVIBHBAFSZDA-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.35
Rot. Bonds2

About 6-(4-phenylpiperazin-1-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole

6-(4-phenylpiperazin-1-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole (PubChem CID 3245124) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 6-(4-phenylpiperazin-1-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole.

Molecular Properties

Compound Name6-(4-phenylpiperazin-1-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole
PubChem CID3245124
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name6-(4-phenylpiperazin-1-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole
SMILESc1ccc(N2CCN(c3nc4cc5c(cc4s3)OCO5)CC2)cc1
InChIInChI=1S/C18H17N3O2S/c1-2-4-13(5-3-1)20-6-8-21(9-7-20)18-19-14-10-15-16(23-12-22-15)11-17(14)24-18/h1-5,10-11H,6-9,12H2
InChIKeyXEMVIBHBAFSZDA-UHFFFAOYSA-N
XLogP3.35
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-phenylpiperazin-1-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
The IUPAC name of 6-(4-phenylpiperazin-1-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole (CID 3245124) is 6-(4-phenylpiperazin-1-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole.
What is the SMILES notation for 6-(4-phenylpiperazin-1-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
The canonical SMILES for 6-(4-phenylpiperazin-1-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole is c1ccc(N2CCN(c3nc4cc5c(cc4s3)OCO5)CC2)cc1.
What is the InChIKey of 6-(4-phenylpiperazin-1-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
The InChIKey is XEMVIBHBAFSZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-2-4-13(5-3-1)20-6-8-21(9-7-20)18-19-14-10-15-16(23-12-22-15)11-17(14)24-18/h1-5,10-11H,6-9,12H2.
What are the key properties of 6-(4-phenylpiperazin-1-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole?
6-(4-phenylpiperazin-1-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole has a molecular weight of 339.42 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-phenylpiperazin-1-yl)-[1,3]dioxolo[4,5-f][1,3]benzothiazole is sourced from PubChem (CID 3245124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).