2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrazine

C27H37N5O6S — CID 158677213

About 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrazine

2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrazine (PubChem CID 158677213) has the molecular formula C27H37N5O6S and a molecular weight of 559.69 g/mol. Its IUPAC name is 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrazine.

Molecular Properties

• Compound Name: 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrazine
• PubChem CID: 158677213
• Molecular Formula: C27H37N5O6S
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.25
• IUPAC Name: 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrazine
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c2cnc(C)cn2)nnc1[C@@H]1CCCOC1
• InChI: InChI=1S/C27H37N5O6S/c1-17(2)38-26(21-14-28-18(3)13-29-21)19(4)39(33,34)16-24-30-31-27(20-9-8-12-37-15-20)32(24)25-22(35-5)10-7-11-23(25)36-6/h7,10-11,13-14,17,19-20,26H,8-9,12,15-16H2,1-6H3/t19-,20+,26+/m0/s1
• InChIKey: IERCMQRBABPWDX-OUDXUNEISA-N
• XLogP: 3.75
• TPSA: 127.55 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrazine?

The IUPAC name of 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrazine (CID 158677213) is 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrazine.

What is the SMILES notation for 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrazine?

The canonical SMILES for 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrazine is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c2cnc(C)cn2)nnc1[C@@H]1CCCOC1.

What is the InChIKey of 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrazine?

The InChIKey is IERCMQRBABPWDX-OUDXUNEISA-N. The full InChI is InChI=1S/C27H37N5O6S/c1-17(2)38-26(21-14-28-18(3)13-29-21)19(4)39(33,34)16-24-30-31-27(20-9-8-12-37-15-20)32(24)25-22(35-5)10-7-11-23(25)36-6/h7,10-11,13-14,17,19-20,26H,8-9,12,15-16H2,1-6H3/t19-,20+,26+/m0/s1.

What are the key properties of 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrazine?

2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrazine has a molecular weight of 559.69 g/mol, XLogP of 3.75, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrazine is sourced from PubChem (CID 158677213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).