6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-(1-ethylsulfonylpiperidin-3-yl)-1,3-benzothiazol-2-amine

C24H26F2N6O3S2 — CID 87421359

IUPAC6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-(1-ethylsulfonylpiperidin-3-yl)-1,3-benzothiazol-2-amine
SMILESCCS(=O)(=O)N1CCCC(Nc2nc3ccc(Oc4ccnc(-c5cnn(CC(F)F)c5)c4)cc3s2)C1
InChIInChI=1S/C24H26F2N6O3S2/c1-2-37(33,34)32-9-3-4-17(14-32)29-24-30-20-6-5-18(11-22(20)36-24)35-19-7-8-27-21(10-19)16-12-28-31(13-16)15-23(25)26/h5-8,10-13,17,23H,2-4,9,14-15H2,1H3,(H,29,30)
InChIKeyLGHOANFZFQHPSJ-UHFFFAOYSA-N
MW548.64 g/mol
LogP4.84
Rot. Bonds9

About 6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-(1-ethylsulfonylpiperidin-3-yl)-1,3-benzothiazol-2-amine

6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-(1-ethylsulfonylpiperidin-3-yl)-1,3-benzothiazol-2-amine (PubChem CID 87421359) has the molecular formula C24H26F2N6O3S2 and a molecular weight of 548.64 g/mol. Its IUPAC name is 6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-(1-ethylsulfonylpiperidin-3-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-(1-ethylsulfonylpiperidin-3-yl)-1,3-benzothiazol-2-amine
PubChem CID87421359
Molecular FormulaC24H26F2N6O3S2
Molecular Weight548.64 g/mol
Exact Mass548.15
IUPAC Name6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-(1-ethylsulfonylpiperidin-3-yl)-1,3-benzothiazol-2-amine
SMILESCCS(=O)(=O)N1CCCC(Nc2nc3ccc(Oc4ccnc(-c5cnn(CC(F)F)c5)c4)cc3s2)C1
InChIInChI=1S/C24H26F2N6O3S2/c1-2-37(33,34)32-9-3-4-17(14-32)29-24-30-20-6-5-18(11-22(20)36-24)35-19-7-8-27-21(10-19)16-12-28-31(13-16)15-23(25)26/h5-8,10-13,17,23H,2-4,9,14-15H2,1H3,(H,29,30)
InChIKeyLGHOANFZFQHPSJ-UHFFFAOYSA-N
XLogP4.84
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-(1-ethylsulfonylpiperidin-3-yl)-1,3-benzothiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-(1-ethylsulfonylpiperidin-3-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-(1-ethylsulfonylpiperidin-3-yl)-1,3-benzothiazol-2-amine (CID 87421359) is 6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-(1-ethylsulfonylpiperidin-3-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-(1-ethylsulfonylpiperidin-3-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-(1-ethylsulfonylpiperidin-3-yl)-1,3-benzothiazol-2-amine is CCS(=O)(=O)N1CCCC(Nc2nc3ccc(Oc4ccnc(-c5cnn(CC(F)F)c5)c4)cc3s2)C1.
What is the InChIKey of 6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-(1-ethylsulfonylpiperidin-3-yl)-1,3-benzothiazol-2-amine?
The InChIKey is LGHOANFZFQHPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O3S2/c1-2-37(33,34)32-9-3-4-17(14-32)29-24-30-20-6-5-18(11-22(20)36-24)35-19-7-8-27-21(10-19)16-12-28-31(13-16)15-23(25)26/h5-8,10-13,17,23H,2-4,9,14-15H2,1H3,(H,29,30).
What are the key properties of 6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-(1-ethylsulfonylpiperidin-3-yl)-1,3-benzothiazol-2-amine?
6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-(1-ethylsulfonylpiperidin-3-yl)-1,3-benzothiazol-2-amine has a molecular weight of 548.64 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-(1-ethylsulfonylpiperidin-3-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 87421359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).