N-[3-(6-methyl-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C23H18F3N5OS — CID 58265788

IUPACN-[3-(6-methyl-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1ccccc1C(F)(F)F)CC2
InChIInChI=1S/C23H18F3N5OS/c1-12-7-8-14(11-27-12)19-15-9-10-17-21(33-22(29-17)28-13(2)32)20(15)31(30-19)18-6-4-3-5-16(18)23(24,25)26/h3-8,11H,9-10H2,1-2H3,(H,28,29,32)
InChIKeyIAZMMKJAABGYAT-UHFFFAOYSA-N
MW469.49 g/mol
LogP5.44
Rot. Bonds3

About N-[3-(6-methyl-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[3-(6-methyl-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 58265788) has the molecular formula C23H18F3N5OS and a molecular weight of 469.49 g/mol. Its IUPAC name is N-[3-(6-methyl-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[3-(6-methyl-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID58265788
Molecular FormulaC23H18F3N5OS
Molecular Weight469.49 g/mol
Exact Mass469.12
IUPAC NameN-[3-(6-methyl-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1ccccc1C(F)(F)F)CC2
InChIInChI=1S/C23H18F3N5OS/c1-12-7-8-14(11-27-12)19-15-9-10-17-21(33-22(29-17)28-13(2)32)20(15)31(30-19)18-6-4-3-5-16(18)23(24,25)26/h3-8,11H,9-10H2,1-2H3,(H,28,29,32)
InChIKeyIAZMMKJAABGYAT-UHFFFAOYSA-N
XLogP5.44
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ihmt-trk-284
CID 156760472
(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide
CID 72188916
3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide
CID 24789142
3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 24936727
3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 24936729
3-cyclohexyl-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-N-(1,3-thiazol-2-yl)propanamide
CID 24936732
N-(6-(2-benzylpyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182146
N-(6-(2-(2-Fluorophenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182424
N-(6-(2-(4-Fluorophenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182427
(S)-N1-(5-(1-methyl-1H-indazol-6-yl)thiazol-2-yl)-3-(4-(trifluoromethyl)phenyl)propane-1,2-diamine
CID 46880371
4-methyl-N-(3-(1-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl)-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
CID 51030714
N-(6-(2-(3-Fluorophenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 51357944

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-methyl-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The IUPAC name of N-[3-(6-methyl-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 58265788) is N-[3-(6-methyl-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.
What is the SMILES notation for N-[3-(6-methyl-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The canonical SMILES for N-[3-(6-methyl-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1ccccc1C(F)(F)F)CC2.
What is the InChIKey of N-[3-(6-methyl-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is IAZMMKJAABGYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5OS/c1-12-7-8-14(11-27-12)19-15-9-10-17-21(33-22(29-17)28-13(2)32)20(15)31(30-19)18-6-4-3-5-16(18)23(24,25)26/h3-8,11H,9-10H2,1-2H3,(H,28,29,32).
What are the key properties of N-[3-(6-methyl-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
N-[3-(6-methyl-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 469.49 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-methyl-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 58265788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).