2-[5-[[(2R)-1-(5-bromo-2-pyridinyl)propan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole

C23H24BrN5O4S2 — CID 161022276

About 2-[5-[[(2R)-1-(5-bromo-2-pyridinyl)propan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole

2-[5-[[(2R)-1-(5-bromo-2-pyridinyl)propan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole (PubChem CID 161022276) has the molecular formula C23H24BrN5O4S2 and a molecular weight of 578.51 g/mol. Its IUPAC name is 2-[5-[[(2R)-1-(5-bromo-2-pyridinyl)propan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[5-[[(2R)-1-(5-bromo-2-pyridinyl)propan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole
• PubChem CID: 161022276
• Molecular Formula: C23H24BrN5O4S2
• Molecular Weight: 578.51 g/mol
• Exact Mass: 577.05
• IUPAC Name: 2-[5-[[(2R)-1-(5-bromo-2-pyridinyl)propan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)Cc2ccc(Br)cn2)nnc1-c1nc(C)cs1
• InChI: InChI=1S/C23H24BrN5O4S2/c1-14-12-34-23(26-14)22-28-27-20(29(22)21-18(32-3)6-5-7-19(21)33-4)13-35(30,31)15(2)10-17-9-8-16(24)11-25-17/h5-9,11-12,15H,10,13H2,1-4H3/t15-/m1/s1
• InChIKey: LFJTVGBMZBSGPX-OAHLLOKOSA-N
• XLogP: 4.42
• TPSA: 109.09 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.51
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(2R)-1-(5-bromo-2-pyridinyl)propan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole?

The IUPAC name of 2-[5-[[(2R)-1-(5-bromo-2-pyridinyl)propan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole (CID 161022276) is 2-[5-[[(2R)-1-(5-bromo-2-pyridinyl)propan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole.

What is the SMILES notation for 2-[5-[[(2R)-1-(5-bromo-2-pyridinyl)propan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole?

The canonical SMILES for 2-[5-[[(2R)-1-(5-bromo-2-pyridinyl)propan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)Cc2ccc(Br)cn2)nnc1-c1nc(C)cs1.

What is the InChIKey of 2-[5-[[(2R)-1-(5-bromo-2-pyridinyl)propan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole?

The InChIKey is LFJTVGBMZBSGPX-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H24BrN5O4S2/c1-14-12-34-23(26-14)22-28-27-20(29(22)21-18(32-3)6-5-7-19(21)33-4)13-35(30,31)15(2)10-17-9-8-16(24)11-25-17/h5-9,11-12,15H,10,13H2,1-4H3/t15-/m1/s1.

What are the key properties of 2-[5-[[(2R)-1-(5-bromo-2-pyridinyl)propan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole?

2-[5-[[(2R)-1-(5-bromo-2-pyridinyl)propan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole has a molecular weight of 578.51 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[(2R)-1-(5-bromo-2-pyridinyl)propan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 161022276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).