3-(4-tert-butylpiperazin-1-yl)-1,2-benzothiazole

C15H21N3S — CID 59648088

IUPAC3-(4-tert-butylpiperazin-1-yl)-1,2-benzothiazole
SMILESCC(C)(C)N1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C15H21N3S/c1-15(2,3)18-10-8-17(9-11-18)14-12-6-4-5-7-13(12)19-16-14/h4-7H,8-11H2,1-3H3
InChIKeyHHVGXXRQHYNBIV-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.22
Rot. Bonds1

About 3-(4-tert-butylpiperazin-1-yl)-1,2-benzothiazole

3-(4-tert-butylpiperazin-1-yl)-1,2-benzothiazole (PubChem CID 59648088) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 3-(4-tert-butylpiperazin-1-yl)-1,2-benzothiazole.

Molecular Properties

Compound Name3-(4-tert-butylpiperazin-1-yl)-1,2-benzothiazole
PubChem CID59648088
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name3-(4-tert-butylpiperazin-1-yl)-1,2-benzothiazole
SMILESCC(C)(C)N1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C15H21N3S/c1-15(2,3)18-10-8-17(9-11-18)14-12-6-4-5-7-13(12)19-16-14/h4-7H,8-11H2,1-3H3
InChIKeyHHVGXXRQHYNBIV-UHFFFAOYSA-N
XLogP3.22
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylpiperazin-1-yl)-1,2-benzothiazole?
The IUPAC name of 3-(4-tert-butylpiperazin-1-yl)-1,2-benzothiazole (CID 59648088) is 3-(4-tert-butylpiperazin-1-yl)-1,2-benzothiazole.
What is the SMILES notation for 3-(4-tert-butylpiperazin-1-yl)-1,2-benzothiazole?
The canonical SMILES for 3-(4-tert-butylpiperazin-1-yl)-1,2-benzothiazole is CC(C)(C)N1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 3-(4-tert-butylpiperazin-1-yl)-1,2-benzothiazole?
The InChIKey is HHVGXXRQHYNBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-15(2,3)18-10-8-17(9-11-18)14-12-6-4-5-7-13(12)19-16-14/h4-7H,8-11H2,1-3H3.
What are the key properties of 3-(4-tert-butylpiperazin-1-yl)-1,2-benzothiazole?
3-(4-tert-butylpiperazin-1-yl)-1,2-benzothiazole has a molecular weight of 275.42 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylpiperazin-1-yl)-1,2-benzothiazole is sourced from PubChem (CID 59648088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).