2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C26H30FN5O4S — CID 40780671

About 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 40780671) has the molecular formula C26H30FN5O4S and a molecular weight of 527.62 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
• PubChem CID: 40780671
• Molecular Formula: C26H30FN5O4S
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.20
• IUPAC Name: 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
• SMILES: O=C(C[C@@H]1O[C@H](Cn2cc(CSc3ccccc3)nn2)[C@@H](O)[C@H]1O)N1CCN(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C26H30FN5O4S/c27-18-6-8-20(9-7-18)30-10-12-31(13-11-30)24(33)14-22-25(34)26(35)23(36-22)16-32-15-19(28-29-32)17-37-21-4-2-1-3-5-21/h1-9,15,22-23,25-26,34-35H,10-14,16-17H2/t22-,23+,25-,26+/m0/s1
• InChIKey: VQFYNVPEVUGIRJ-ALNDXVPUSA-N
• XLogP: 1.94
• TPSA: 103.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 40780671) is 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is O=C(C[C@@H]1O[C@H](Cn2cc(CSc3ccccc3)nn2)[C@@H](O)[C@H]1O)N1CCN(c2ccc(F)cc2)CC1.

What is the InChIKey of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?

The InChIKey is VQFYNVPEVUGIRJ-ALNDXVPUSA-N. The full InChI is InChI=1S/C26H30FN5O4S/c27-18-6-8-20(9-7-18)30-10-12-31(13-11-30)24(33)14-22-25(34)26(35)23(36-22)16-32-15-19(28-29-32)17-37-21-4-2-1-3-5-21/h1-9,15,22-23,25-26,34-35H,10-14,16-17H2/t22-,23+,25-,26+/m0/s1.

What are the key properties of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?

2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 527.62 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 40780671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).