6-[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine

C22H22N6OS — CID 89325861

IUPAC6-[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
SMILESCN1CCN(c2ccc(-c3cc(Oc4ccc5nc(N)sc5c4)ccn3)cn2)CC1
InChIInChI=1S/C22H22N6OS/c1-27-8-10-28(11-9-27)21-5-2-15(14-25-21)19-12-17(6-7-24-19)29-16-3-4-18-20(13-16)30-22(23)26-18/h2-7,12-14H,8-11H2,1H3,(H2,23,26)
InChIKeyXEVKUQGFMKJNLA-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.88
Rot. Bonds4

About 6-[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine

6-[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine (PubChem CID 89325861) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is 6-[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
PubChem CID89325861
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name6-[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
SMILESCN1CCN(c2ccc(-c3cc(Oc4ccc5nc(N)sc5c4)ccn3)cn2)CC1
InChIInChI=1S/C22H22N6OS/c1-27-8-10-28(11-9-27)21-5-2-15(14-25-21)19-12-17(6-7-24-19)29-16-3-4-18-20(13-16)30-22(23)26-18/h2-7,12-14H,8-11H2,1H3,(H2,23,26)
InChIKeyXEVKUQGFMKJNLA-UHFFFAOYSA-N
XLogP3.88
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine (CID 89325861) is 6-[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine is CN1CCN(c2ccc(-c3cc(Oc4ccc5nc(N)sc5c4)ccn3)cn2)CC1.
What is the InChIKey of 6-[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
The InChIKey is XEVKUQGFMKJNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c1-27-8-10-28(11-9-27)21-5-2-15(14-25-21)19-12-17(6-7-24-19)29-16-3-4-18-20(13-16)30-22(23)26-18/h2-7,12-14H,8-11H2,1H3,(H2,23,26).
What are the key properties of 6-[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
6-[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine has a molecular weight of 418.53 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 89325861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).