(1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-imidazo[1,2-a]pyridin-5-ylpropan-1-ol

C26H27N5O6S — CID 162222835

About (1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-imidazo[1,2-a]pyridin-5-ylpropan-1-ol

(1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-imidazo[1,2-a]pyridin-5-ylpropan-1-ol (PubChem CID 162222835) has the molecular formula C26H27N5O6S and a molecular weight of 537.60 g/mol. Its IUPAC name is (1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-imidazo[1,2-a]pyridin-5-ylpropan-1-ol.

Molecular Properties

• Compound Name: (1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-imidazo[1,2-a]pyridin-5-ylpropan-1-ol
• PubChem CID: 162222835
• Molecular Formula: C26H27N5O6S
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.17
• IUPAC Name: (1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-imidazo[1,2-a]pyridin-5-ylpropan-1-ol
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@@H](O)c2cccc3nccn23)nnc1-c1ccc(C)o1
• InChI: InChI=1S/C26H27N5O6S/c1-16-11-12-21(37-16)26-29-28-23(31(26)24-19(35-3)8-6-9-20(24)36-4)15-38(33,34)17(2)25(32)18-7-5-10-22-27-13-14-30(18)22/h5-14,17,25,32H,15H2,1-4H3/t17-,25-/m1/s1
• InChIKey: MCBZBRBLOREVGI-CRICUBBOSA-N
• XLogP: 3.54
• TPSA: 133.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-imidazo[1,2-a]pyridin-5-ylpropan-1-ol?

The IUPAC name of (1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-imidazo[1,2-a]pyridin-5-ylpropan-1-ol (CID 162222835) is (1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-imidazo[1,2-a]pyridin-5-ylpropan-1-ol.

What is the SMILES notation for (1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-imidazo[1,2-a]pyridin-5-ylpropan-1-ol?

The canonical SMILES for (1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-imidazo[1,2-a]pyridin-5-ylpropan-1-ol is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@@H](O)c2cccc3nccn23)nnc1-c1ccc(C)o1.

What is the InChIKey of (1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-imidazo[1,2-a]pyridin-5-ylpropan-1-ol?

The InChIKey is MCBZBRBLOREVGI-CRICUBBOSA-N. The full InChI is InChI=1S/C26H27N5O6S/c1-16-11-12-21(37-16)26-29-28-23(31(26)24-19(35-3)8-6-9-20(24)36-4)15-38(33,34)17(2)25(32)18-7-5-10-22-27-13-14-30(18)22/h5-14,17,25,32H,15H2,1-4H3/t17-,25-/m1/s1.

What are the key properties of (1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-imidazo[1,2-a]pyridin-5-ylpropan-1-ol?

(1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-imidazo[1,2-a]pyridin-5-ylpropan-1-ol has a molecular weight of 537.60 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-imidazo[1,2-a]pyridin-5-ylpropan-1-ol is sourced from PubChem (CID 162222835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).