1-[4-[2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone

C28H32N6O2S — CID 70976958

IUPAC1-[4-[2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCOc2cccc(C(C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)CC1
InChIInChI=1S/C28H32N6O2S/c1-19(22-5-4-6-24(15-22)36-14-13-33-9-11-34(12-10-33)21(3)35)30-28-17-26(31-20(2)32-28)23-7-8-25-27(16-23)37-18-29-25/h4-8,15-19H,9-14H2,1-3H3,(H,30,31,32)
InChIKeyAQWOFAYJVOICKG-UHFFFAOYSA-N
MW516.67 g/mol
LogP4.78
Rot. Bonds8

About 1-[4-[2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone

1-[4-[2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone (PubChem CID 70976958) has the molecular formula C28H32N6O2S and a molecular weight of 516.67 g/mol. Its IUPAC name is 1-[4-[2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone
PubChem CID70976958
Molecular FormulaC28H32N6O2S
Molecular Weight516.67 g/mol
Exact Mass516.23
IUPAC Name1-[4-[2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCOc2cccc(C(C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)CC1
InChIInChI=1S/C28H32N6O2S/c1-19(22-5-4-6-24(15-22)36-14-13-33-9-11-34(12-10-33)21(3)35)30-28-17-26(31-20(2)32-28)23-7-8-25-27(16-23)37-18-29-25/h4-8,15-19H,9-14H2,1-3H3,(H,30,31,32)
InChIKeyAQWOFAYJVOICKG-UHFFFAOYSA-N
XLogP4.78
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.67
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone (CID 70976958) is 1-[4-[2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CCOc2cccc(C(C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)CC1.
What is the InChIKey of 1-[4-[2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone?
The InChIKey is AQWOFAYJVOICKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2S/c1-19(22-5-4-6-24(15-22)36-14-13-33-9-11-34(12-10-33)21(3)35)30-28-17-26(31-20(2)32-28)23-7-8-25-27(16-23)37-18-29-25/h4-8,15-19H,9-14H2,1-3H3,(H,30,31,32).
What are the key properties of 1-[4-[2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone?
1-[4-[2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone has a molecular weight of 516.67 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 70976958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).