5-[6-(4,7-difluoro-2H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-2-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazole

C21H15F2N7OS — CID 162757630

IUPAC5-[6-(4,7-difluoro-2H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-2-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazole
SMILESCc1cnc(OCc2nc(C)c(-c3cccc(-c4cc(F)c5n[nH]nc5c4F)n3)s2)nc1
InChIInChI=1S/C21H15F2N7OS/c1-10-7-24-21(25-8-10)31-9-16-26-11(2)20(32-16)15-5-3-4-14(27-15)12-6-13(22)18-19(17(12)23)29-30-28-18/h3-8H,9H2,1-2H3,(H,28,29,30)
InChIKeyRLLMWSAXEVXLHD-UHFFFAOYSA-N
MW451.46 g/mol
LogP4.41
Rot. Bonds5

About 5-[6-(4,7-difluoro-2H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-2-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazole

5-[6-(4,7-difluoro-2H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-2-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazole (PubChem CID 162757630) has the molecular formula C21H15F2N7OS and a molecular weight of 451.46 g/mol. Its IUPAC name is 5-[6-(4,7-difluoro-2H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-2-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[6-(4,7-difluoro-2H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-2-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazole
PubChem CID162757630
Molecular FormulaC21H15F2N7OS
Molecular Weight451.46 g/mol
Exact Mass451.10
IUPAC Name5-[6-(4,7-difluoro-2H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-2-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazole
SMILESCc1cnc(OCc2nc(C)c(-c3cccc(-c4cc(F)c5n[nH]nc5c4F)n3)s2)nc1
InChIInChI=1S/C21H15F2N7OS/c1-10-7-24-21(25-8-10)31-9-16-26-11(2)20(32-16)15-5-3-4-14(27-15)12-6-13(22)18-19(17(12)23)29-30-28-18/h3-8H,9H2,1-2H3,(H,28,29,30)
InChIKeyRLLMWSAXEVXLHD-UHFFFAOYSA-N
XLogP4.41
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[6-(4,7-difluoro-2H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-2-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazole 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 5-[6-(4,7-difluoro-2H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-2-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazole?
The IUPAC name of 5-[6-(4,7-difluoro-2H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-2-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazole (CID 162757630) is 5-[6-(4,7-difluoro-2H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-2-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazole.
What is the SMILES notation for 5-[6-(4,7-difluoro-2H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-2-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazole?
The canonical SMILES for 5-[6-(4,7-difluoro-2H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-2-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazole is Cc1cnc(OCc2nc(C)c(-c3cccc(-c4cc(F)c5n[nH]nc5c4F)n3)s2)nc1.
What is the InChIKey of 5-[6-(4,7-difluoro-2H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-2-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazole?
The InChIKey is RLLMWSAXEVXLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N7OS/c1-10-7-24-21(25-8-10)31-9-16-26-11(2)20(32-16)15-5-3-4-14(27-15)12-6-13(22)18-19(17(12)23)29-30-28-18/h3-8H,9H2,1-2H3,(H,28,29,30).
What are the key properties of 5-[6-(4,7-difluoro-2H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-2-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazole?
5-[6-(4,7-difluoro-2H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-2-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazole has a molecular weight of 451.46 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4,7-difluoro-2H-benzotriazol-5-yl)-2-pyridinyl]-4-methyl-2-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazole is sourced from PubChem (CID 162757630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).