6-[3-(2-methylpropyl)piperazin-1-yl]-1,3-benzothiazole

C15H21N3S — CID 107806622

IUPAC6-[3-(2-methylpropyl)piperazin-1-yl]-1,3-benzothiazole
SMILESCC(C)CC1CN(c2ccc3ncsc3c2)CCN1
InChIInChI=1S/C15H21N3S/c1-11(2)7-12-9-18(6-5-16-12)13-3-4-14-15(8-13)19-10-17-14/h3-4,8,10-12,16H,5-7,9H2,1-2H3
InChIKeyWBFFBRGWNUZKOK-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.12
Rot. Bonds3

About 6-[3-(2-methylpropyl)piperazin-1-yl]-1,3-benzothiazole

6-[3-(2-methylpropyl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 107806622) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 6-[3-(2-methylpropyl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-[3-(2-methylpropyl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID107806622
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name6-[3-(2-methylpropyl)piperazin-1-yl]-1,3-benzothiazole
SMILESCC(C)CC1CN(c2ccc3ncsc3c2)CCN1
InChIInChI=1S/C15H21N3S/c1-11(2)7-12-9-18(6-5-16-12)13-3-4-14-15(8-13)19-10-17-14/h3-4,8,10-12,16H,5-7,9H2,1-2H3
InChIKeyWBFFBRGWNUZKOK-UHFFFAOYSA-N
XLogP3.12
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-methylpropyl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 6-[3-(2-methylpropyl)piperazin-1-yl]-1,3-benzothiazole (CID 107806622) is 6-[3-(2-methylpropyl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-[3-(2-methylpropyl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 6-[3-(2-methylpropyl)piperazin-1-yl]-1,3-benzothiazole is CC(C)CC1CN(c2ccc3ncsc3c2)CCN1.
What is the InChIKey of 6-[3-(2-methylpropyl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is WBFFBRGWNUZKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-11(2)7-12-9-18(6-5-16-12)13-3-4-14-15(8-13)19-10-17-14/h3-4,8,10-12,16H,5-7,9H2,1-2H3.
What are the key properties of 6-[3-(2-methylpropyl)piperazin-1-yl]-1,3-benzothiazole?
6-[3-(2-methylpropyl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 275.42 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-methylpropyl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 107806622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).