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

C23H18F3N5O2S — CID 87688871

IUPACN-[3-(6-methyl-3-pyridinyl)-1-[2-(trifluoromethoxy)phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1ccccc1OC(F)(F)F)CC2
InChIInChI=1S/C23H18F3N5O2S/c1-12-7-8-14(11-27-12)19-15-9-10-16-21(34-22(29-16)28-13(2)32)20(15)31(30-19)17-5-3-4-6-18(17)33-23(24,25)26/h3-8,11H,9-10H2,1-2H3,(H,28,29,32)
InChIKeyRWSZQCILNXZHEO-UHFFFAOYSA-N
MW485.49 g/mol
LogP5.32
Rot. Bonds4

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

N-[3-(6-methyl-3-pyridinyl)-1-[2-(trifluoromethoxy)phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 87688871) has the molecular formula C23H18F3N5O2S and a molecular weight of 485.49 g/mol. Its IUPAC name is N-[3-(6-methyl-3-pyridinyl)-1-[2-(trifluoromethoxy)phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[3-(6-methyl-3-pyridinyl)-1-[2-(trifluoromethoxy)phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID87688871
Molecular FormulaC23H18F3N5O2S
Molecular Weight485.49 g/mol
Exact Mass485.11
IUPAC NameN-[3-(6-methyl-3-pyridinyl)-1-[2-(trifluoromethoxy)phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1ccccc1OC(F)(F)F)CC2
InChIInChI=1S/C23H18F3N5O2S/c1-12-7-8-14(11-27-12)19-15-9-10-16-21(34-22(29-16)28-13(2)32)20(15)31(30-19)17-5-3-4-6-18(17)33-23(24,25)26/h3-8,11H,9-10H2,1-2H3,(H,28,29,32)
InChIKeyRWSZQCILNXZHEO-UHFFFAOYSA-N
XLogP5.32
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.49
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-methyl-3-pyridinyl)-1-[2-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 87688871) is N-[3-(6-methyl-3-pyridinyl)-1-[2-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1ccccc1OC(F)(F)F)CC2.
What is the InChIKey of N-[3-(6-methyl-3-pyridinyl)-1-[2-(trifluoromethoxy)phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is RWSZQCILNXZHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2S/c1-12-7-8-14(11-27-12)19-15-9-10-16-21(34-22(29-16)28-13(2)32)20(15)31(30-19)17-5-3-4-6-18(17)33-23(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-(trifluoromethoxy)phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
N-[3-(6-methyl-3-pyridinyl)-1-[2-(trifluoromethoxy)phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 485.49 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-methyl-3-pyridinyl)-1-[2-(trifluoromethoxy)phenyl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 87688871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).