5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyridin-2-amine

C21H19F3N6OS — CID 67521229

IUPAC5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyridin-2-amine
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C21H19F3N6OS/c22-21(23,24)31-15-1-2-17-18(8-15)32-20(29-17)16-7-12(9-27-19(16)25)13-10-28-30(11-13)14-3-5-26-6-4-14/h1-2,7-11,14,26H,3-6H2,(H2,25,27)
InChIKeyVQUBUZKKPLVUPA-UHFFFAOYSA-N
MW460.49 g/mol
LogP4.63
Rot. Bonds4

About 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyridin-2-amine

5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyridin-2-amine (PubChem CID 67521229) has the molecular formula C21H19F3N6OS and a molecular weight of 460.49 g/mol. Its IUPAC name is 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyridin-2-amine
PubChem CID67521229
Molecular FormulaC21H19F3N6OS
Molecular Weight460.49 g/mol
Exact Mass460.13
IUPAC Name5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyridin-2-amine
SMILESNc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C21H19F3N6OS/c22-21(23,24)31-15-1-2-17-18(8-15)32-20(29-17)16-7-12(9-27-19(16)25)13-10-28-30(11-13)14-3-5-26-6-4-14/h1-2,7-11,14,26H,3-6H2,(H2,25,27)
InChIKeyVQUBUZKKPLVUPA-UHFFFAOYSA-N
XLogP4.63
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyridin-2-amine?
The IUPAC name of 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyridin-2-amine (CID 67521229) is 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyridin-2-amine.
What is the SMILES notation for 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyridin-2-amine?
The canonical SMILES for 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyridin-2-amine is Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyridin-2-amine?
The InChIKey is VQUBUZKKPLVUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6OS/c22-21(23,24)31-15-1-2-17-18(8-15)32-20(29-17)16-7-12(9-27-19(16)25)13-10-28-30(11-13)14-3-5-26-6-4-14/h1-2,7-11,14,26H,3-6H2,(H2,25,27).
What are the key properties of 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyridin-2-amine?
5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyridin-2-amine has a molecular weight of 460.49 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-piperidin-4-ylpyrazol-4-yl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyridin-2-amine is sourced from PubChem (CID 67521229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).