6-(5-methyl-1H-pyrazol-4-yl)-N-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]-1,3-benzothiazol-2-amine

C23H24F3N7S — CID 87945615

IUPAC6-(5-methyl-1H-pyrazol-4-yl)-N-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]-1,3-benzothiazol-2-amine
SMILESCc1[nH]ncc1-c1ccc2nc(Nc3cc(N4CCN(CCC(F)(F)F)CC4)ccn3)sc2c1
InChIInChI=1S/C23H24F3N7S/c1-15-18(14-28-31-15)16-2-3-19-20(12-16)34-22(29-19)30-21-13-17(4-6-27-21)33-10-8-32(9-11-33)7-5-23(24,25)26/h2-4,6,12-14H,5,7-11H2,1H3,(H,28,31)(H,27,29,30)
InChIKeyAUAIERONLOVSLG-UHFFFAOYSA-N
MW487.56 g/mol
LogP5.21
Rot. Bonds6

About 6-(5-methyl-1H-pyrazol-4-yl)-N-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]-1,3-benzothiazol-2-amine

6-(5-methyl-1H-pyrazol-4-yl)-N-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]-1,3-benzothiazol-2-amine (PubChem CID 87945615) has the molecular formula C23H24F3N7S and a molecular weight of 487.56 g/mol. Its IUPAC name is 6-(5-methyl-1H-pyrazol-4-yl)-N-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-(5-methyl-1H-pyrazol-4-yl)-N-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]-1,3-benzothiazol-2-amine
PubChem CID87945615
Molecular FormulaC23H24F3N7S
Molecular Weight487.56 g/mol
Exact Mass487.18
IUPAC Name6-(5-methyl-1H-pyrazol-4-yl)-N-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]-1,3-benzothiazol-2-amine
SMILESCc1[nH]ncc1-c1ccc2nc(Nc3cc(N4CCN(CCC(F)(F)F)CC4)ccn3)sc2c1
InChIInChI=1S/C23H24F3N7S/c1-15-18(14-28-31-15)16-2-3-19-20(12-16)34-22(29-19)30-21-13-17(4-6-27-21)33-10-8-32(9-11-33)7-5-23(24,25)26/h2-4,6,12-14H,5,7-11H2,1H3,(H,28,31)(H,27,29,30)
InChIKeyAUAIERONLOVSLG-UHFFFAOYSA-N
XLogP5.21
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(5-methyl-1H-pyrazol-4-yl)-N-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-(5-methyl-1H-pyrazol-4-yl)-N-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]-1,3-benzothiazol-2-amine (CID 87945615) is 6-(5-methyl-1H-pyrazol-4-yl)-N-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-(5-methyl-1H-pyrazol-4-yl)-N-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-(5-methyl-1H-pyrazol-4-yl)-N-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]-1,3-benzothiazol-2-amine is Cc1[nH]ncc1-c1ccc2nc(Nc3cc(N4CCN(CCC(F)(F)F)CC4)ccn3)sc2c1.
What is the InChIKey of 6-(5-methyl-1H-pyrazol-4-yl)-N-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]-1,3-benzothiazol-2-amine?
The InChIKey is AUAIERONLOVSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N7S/c1-15-18(14-28-31-15)16-2-3-19-20(12-16)34-22(29-19)30-21-13-17(4-6-27-21)33-10-8-32(9-11-33)7-5-23(24,25)26/h2-4,6,12-14H,5,7-11H2,1H3,(H,28,31)(H,27,29,30).
What are the key properties of 6-(5-methyl-1H-pyrazol-4-yl)-N-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]-1,3-benzothiazol-2-amine?
6-(5-methyl-1H-pyrazol-4-yl)-N-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]-1,3-benzothiazol-2-amine has a molecular weight of 487.56 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methyl-1H-pyrazol-4-yl)-N-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 87945615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).