4-[2-(2-piperidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine

C25H24F3N5OS — CID 11720251

IUPAC4-[2-(2-piperidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine
SMILESNc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(CCN4CCCCC4)n3)cccc2s1
InChIInChI=1S/C25H24F3N5OS/c26-25(27,28)17-9-7-16(8-10-17)18-15-22(31-21(30-18)11-14-33-12-2-1-3-13-33)34-19-5-4-6-20-23(19)32-24(29)35-20/h4-10,15H,1-3,11-14H2,(H2,29,32)
InChIKeyIXQDGHNYCSYFCK-UHFFFAOYSA-N
MW499.56 g/mol
LogP6.18
Rot. Bonds6

About 4-[2-(2-piperidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine

4-[2-(2-piperidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine (PubChem CID 11720251) has the molecular formula C25H24F3N5OS and a molecular weight of 499.56 g/mol. Its IUPAC name is 4-[2-(2-piperidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-[2-(2-piperidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine
PubChem CID11720251
Molecular FormulaC25H24F3N5OS
Molecular Weight499.56 g/mol
Exact Mass499.17
IUPAC Name4-[2-(2-piperidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine
SMILESNc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(CCN4CCCCC4)n3)cccc2s1
InChIInChI=1S/C25H24F3N5OS/c26-25(27,28)17-9-7-16(8-10-17)18-15-22(31-21(30-18)11-14-33-12-2-1-3-13-33)34-19-5-4-6-20-23(19)32-24(29)35-20/h4-10,15H,1-3,11-14H2,(H2,29,32)
InChIKeyIXQDGHNYCSYFCK-UHFFFAOYSA-N
XLogP6.18
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-piperidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine?
The IUPAC name of 4-[2-(2-piperidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine (CID 11720251) is 4-[2-(2-piperidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-[2-(2-piperidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-[2-(2-piperidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine is Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(CCN4CCCCC4)n3)cccc2s1.
What is the InChIKey of 4-[2-(2-piperidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine?
The InChIKey is IXQDGHNYCSYFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5OS/c26-25(27,28)17-9-7-16(8-10-17)18-15-22(31-21(30-18)11-14-33-12-2-1-3-13-33)34-19-5-4-6-20-23(19)32-24(29)35-20/h4-10,15H,1-3,11-14H2,(H2,29,32).
What are the key properties of 4-[2-(2-piperidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine?
4-[2-(2-piperidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine has a molecular weight of 499.56 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-piperidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine is sourced from PubChem (CID 11720251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).