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

C22H22F3N7S — CID 90122007

IUPAC6-(1H-pyrazol-4-yl)-N-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]-1,3-benzothiazol-2-amine
SMILESFC(F)(F)CCN1CCN(c2ccnc(Nc3nc4ccc(-c5cn[nH]c5)cc4s3)c2)CC1
InChIInChI=1S/C22H22F3N7S/c23-22(24,25)4-6-31-7-9-32(10-8-31)17-3-5-26-20(12-17)30-21-29-18-2-1-15(11-19(18)33-21)16-13-27-28-14-16/h1-3,5,11-14H,4,6-10H2,(H,27,28)(H,26,29,30)
InChIKeyGZKJHURYGYNCSW-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.90
Rot. Bonds6

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

6-(1H-pyrazol-4-yl)-N-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]-1,3-benzothiazol-2-amine (PubChem CID 90122007) has the molecular formula C22H22F3N7S and a molecular weight of 473.53 g/mol. Its IUPAC name is 6-(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-(1H-pyrazol-4-yl)-N-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]-1,3-benzothiazol-2-amine
PubChem CID90122007
Molecular FormulaC22H22F3N7S
Molecular Weight473.53 g/mol
Exact Mass473.16
IUPAC Name6-(1H-pyrazol-4-yl)-N-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]-1,3-benzothiazol-2-amine
SMILESFC(F)(F)CCN1CCN(c2ccnc(Nc3nc4ccc(-c5cn[nH]c5)cc4s3)c2)CC1
InChIInChI=1S/C22H22F3N7S/c23-22(24,25)4-6-31-7-9-32(10-8-31)17-3-5-26-20(12-17)30-21-29-18-2-1-15(11-19(18)33-21)16-13-27-28-14-16/h1-3,5,11-14H,4,6-10H2,(H,27,28)(H,26,29,30)
InChIKeyGZKJHURYGYNCSW-UHFFFAOYSA-N
XLogP4.90
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(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-(1H-pyrazol-4-yl)-N-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]-1,3-benzothiazol-2-amine (CID 90122007) is 6-(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-(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-(1H-pyrazol-4-yl)-N-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]-1,3-benzothiazol-2-amine is FC(F)(F)CCN1CCN(c2ccnc(Nc3nc4ccc(-c5cn[nH]c5)cc4s3)c2)CC1.
What is the InChIKey of 6-(1H-pyrazol-4-yl)-N-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]-1,3-benzothiazol-2-amine?
The InChIKey is GZKJHURYGYNCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7S/c23-22(24,25)4-6-31-7-9-32(10-8-31)17-3-5-26-20(12-17)30-21-29-18-2-1-15(11-19(18)33-21)16-13-27-28-14-16/h1-3,5,11-14H,4,6-10H2,(H,27,28)(H,26,29,30).
What are the key properties of 6-(1H-pyrazol-4-yl)-N-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-2-pyridinyl]-1,3-benzothiazol-2-amine?
6-(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 473.53 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(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 90122007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).