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

C21H18F3N7OS — CID 58759739

IUPAC4-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine
SMILESNc1nc2c(Oc3cc(N4CCN(c5ncccc5C(F)(F)F)CC4)ncn3)cccc2s1
InChIInChI=1S/C21H18F3N7OS/c22-21(23,24)13-3-2-6-26-19(13)31-9-7-30(8-10-31)16-11-17(28-12-27-16)32-14-4-1-5-15-18(14)29-20(25)33-15/h1-6,11-12H,7-10H2,(H2,25,29)
InChIKeyYFVNTZKLNNAGBM-UHFFFAOYSA-N
MW473.48 g/mol
LogP4.20
Rot. Bonds4

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

4-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine (PubChem CID 58759739) has the molecular formula C21H18F3N7OS and a molecular weight of 473.48 g/mol. Its IUPAC name is 4-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine
PubChem CID58759739
Molecular FormulaC21H18F3N7OS
Molecular Weight473.48 g/mol
Exact Mass473.12
IUPAC Name4-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine
SMILESNc1nc2c(Oc3cc(N4CCN(c5ncccc5C(F)(F)F)CC4)ncn3)cccc2s1
InChIInChI=1S/C21H18F3N7OS/c22-21(23,24)13-3-2-6-26-19(13)31-9-7-30(8-10-31)16-11-17(28-12-27-16)32-14-4-1-5-15-18(14)29-20(25)33-15/h1-6,11-12H,7-10H2,(H2,25,29)
InChIKeyYFVNTZKLNNAGBM-UHFFFAOYSA-N
XLogP4.20
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine?
The IUPAC name of 4-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine (CID 58759739) is 4-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine is Nc1nc2c(Oc3cc(N4CCN(c5ncccc5C(F)(F)F)CC4)ncn3)cccc2s1.
What is the InChIKey of 4-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine?
The InChIKey is YFVNTZKLNNAGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7OS/c22-21(23,24)13-3-2-6-26-19(13)31-9-7-30(8-10-31)16-11-17(28-12-27-16)32-14-4-1-5-15-18(14)29-20(25)33-15/h1-6,11-12H,7-10H2,(H2,25,29).
What are the key properties of 4-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine?
4-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine has a molecular weight of 473.48 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine is sourced from PubChem (CID 58759739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).