6-(5-tert-butyl-2-methylpiperazin-1-yl)-1,3-benzothiazole

C16H23N3S — CID 107806691

IUPAC6-(5-tert-butyl-2-methylpiperazin-1-yl)-1,3-benzothiazole
SMILESCC1CNC(C(C)(C)C)CN1c1ccc2ncsc2c1
InChIInChI=1S/C16H23N3S/c1-11-8-17-15(16(2,3)4)9-19(11)12-5-6-13-14(7-12)20-10-18-13/h5-7,10-11,15,17H,8-9H2,1-4H3
InChIKeyAPAKGFAENSGYDB-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.51
Rot. Bonds1

About 6-(5-tert-butyl-2-methylpiperazin-1-yl)-1,3-benzothiazole

6-(5-tert-butyl-2-methylpiperazin-1-yl)-1,3-benzothiazole (PubChem CID 107806691) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 6-(5-tert-butyl-2-methylpiperazin-1-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-(5-tert-butyl-2-methylpiperazin-1-yl)-1,3-benzothiazole
PubChem CID107806691
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name6-(5-tert-butyl-2-methylpiperazin-1-yl)-1,3-benzothiazole
SMILESCC1CNC(C(C)(C)C)CN1c1ccc2ncsc2c1
InChIInChI=1S/C16H23N3S/c1-11-8-17-15(16(2,3)4)9-19(11)12-5-6-13-14(7-12)20-10-18-13/h5-7,10-11,15,17H,8-9H2,1-4H3
InChIKeyAPAKGFAENSGYDB-UHFFFAOYSA-N
XLogP3.51
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(5-tert-butyl-2-methylpiperazin-1-yl)-1,3-benzothiazole?
The IUPAC name of 6-(5-tert-butyl-2-methylpiperazin-1-yl)-1,3-benzothiazole (CID 107806691) is 6-(5-tert-butyl-2-methylpiperazin-1-yl)-1,3-benzothiazole.
What is the SMILES notation for 6-(5-tert-butyl-2-methylpiperazin-1-yl)-1,3-benzothiazole?
The canonical SMILES for 6-(5-tert-butyl-2-methylpiperazin-1-yl)-1,3-benzothiazole is CC1CNC(C(C)(C)C)CN1c1ccc2ncsc2c1.
What is the InChIKey of 6-(5-tert-butyl-2-methylpiperazin-1-yl)-1,3-benzothiazole?
The InChIKey is APAKGFAENSGYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-11-8-17-15(16(2,3)4)9-19(11)12-5-6-13-14(7-12)20-10-18-13/h5-7,10-11,15,17H,8-9H2,1-4H3.
What are the key properties of 6-(5-tert-butyl-2-methylpiperazin-1-yl)-1,3-benzothiazole?
6-(5-tert-butyl-2-methylpiperazin-1-yl)-1,3-benzothiazole has a molecular weight of 289.45 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-tert-butyl-2-methylpiperazin-1-yl)-1,3-benzothiazole is sourced from PubChem (CID 107806691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).