4-methyl-2-[4-[[2-[6-(5-methylpyrazol-1-yl)-2-pyridinyl]phenoxy]methyl]phenyl]-1,3-thiazole

C26H22N4OS — CID 91312331

IUPAC4-methyl-2-[4-[[2-[6-(5-methylpyrazol-1-yl)-2-pyridinyl]phenoxy]methyl]phenyl]-1,3-thiazole
SMILESCc1csc(-c2ccc(COc3ccccc3-c3cccc(-n4nccc4C)n3)cc2)n1
InChIInChI=1S/C26H22N4OS/c1-18-17-32-26(28-18)21-12-10-20(11-13-21)16-31-24-8-4-3-6-22(24)23-7-5-9-25(29-23)30-19(2)14-15-27-30/h3-15,17H,16H2,1-2H3
InChIKeyXHNIXBONPNLBCR-UHFFFAOYSA-N
MW438.56 g/mol
LogP6.25
Rot. Bonds6

About 4-methyl-2-[4-[[2-[6-(5-methylpyrazol-1-yl)-2-pyridinyl]phenoxy]methyl]phenyl]-1,3-thiazole

4-methyl-2-[4-[[2-[6-(5-methylpyrazol-1-yl)-2-pyridinyl]phenoxy]methyl]phenyl]-1,3-thiazole (PubChem CID 91312331) has the molecular formula C26H22N4OS and a molecular weight of 438.56 g/mol. Its IUPAC name is 4-methyl-2-[4-[[2-[6-(5-methylpyrazol-1-yl)-2-pyridinyl]phenoxy]methyl]phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-2-[4-[[2-[6-(5-methylpyrazol-1-yl)-2-pyridinyl]phenoxy]methyl]phenyl]-1,3-thiazole
PubChem CID91312331
Molecular FormulaC26H22N4OS
Molecular Weight438.56 g/mol
Exact Mass438.15
IUPAC Name4-methyl-2-[4-[[2-[6-(5-methylpyrazol-1-yl)-2-pyridinyl]phenoxy]methyl]phenyl]-1,3-thiazole
SMILESCc1csc(-c2ccc(COc3ccccc3-c3cccc(-n4nccc4C)n3)cc2)n1
InChIInChI=1S/C26H22N4OS/c1-18-17-32-26(28-18)21-12-10-20(11-13-21)16-31-24-8-4-3-6-22(24)23-7-5-9-25(29-23)30-19(2)14-15-27-30/h3-15,17H,16H2,1-2H3
InChIKeyXHNIXBONPNLBCR-UHFFFAOYSA-N
XLogP6.25
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-[[2-[6-(5-methylpyrazol-1-yl)-2-pyridinyl]phenoxy]methyl]phenyl]-1,3-thiazole?
The IUPAC name of 4-methyl-2-[4-[[2-[6-(5-methylpyrazol-1-yl)-2-pyridinyl]phenoxy]methyl]phenyl]-1,3-thiazole (CID 91312331) is 4-methyl-2-[4-[[2-[6-(5-methylpyrazol-1-yl)-2-pyridinyl]phenoxy]methyl]phenyl]-1,3-thiazole.
What is the SMILES notation for 4-methyl-2-[4-[[2-[6-(5-methylpyrazol-1-yl)-2-pyridinyl]phenoxy]methyl]phenyl]-1,3-thiazole?
The canonical SMILES for 4-methyl-2-[4-[[2-[6-(5-methylpyrazol-1-yl)-2-pyridinyl]phenoxy]methyl]phenyl]-1,3-thiazole is Cc1csc(-c2ccc(COc3ccccc3-c3cccc(-n4nccc4C)n3)cc2)n1.
What is the InChIKey of 4-methyl-2-[4-[[2-[6-(5-methylpyrazol-1-yl)-2-pyridinyl]phenoxy]methyl]phenyl]-1,3-thiazole?
The InChIKey is XHNIXBONPNLBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4OS/c1-18-17-32-26(28-18)21-12-10-20(11-13-21)16-31-24-8-4-3-6-22(24)23-7-5-9-25(29-23)30-19(2)14-15-27-30/h3-15,17H,16H2,1-2H3.
What are the key properties of 4-methyl-2-[4-[[2-[6-(5-methylpyrazol-1-yl)-2-pyridinyl]phenoxy]methyl]phenyl]-1,3-thiazole?
4-methyl-2-[4-[[2-[6-(5-methylpyrazol-1-yl)-2-pyridinyl]phenoxy]methyl]phenyl]-1,3-thiazole has a molecular weight of 438.56 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-[[2-[6-(5-methylpyrazol-1-yl)-2-pyridinyl]phenoxy]methyl]phenyl]-1,3-thiazole is sourced from PubChem (CID 91312331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).