2-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-5-pyrazin-2-yl-1,3,4-thiadiazole

C47H43ClN4O5S — CID 67287594

About 2-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-5-pyrazin-2-yl-1,3,4-thiadiazole

2-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-5-pyrazin-2-yl-1,3,4-thiadiazole (PubChem CID 67287594) has the molecular formula C47H43ClN4O5S and a molecular weight of 811.40 g/mol. Its IUPAC name is 2-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-5-pyrazin-2-yl-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 2-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-5-pyrazin-2-yl-1,3,4-thiadiazole
• PubChem CID: 67287594
• Molecular Formula: C47H43ClN4O5S
• Molecular Weight: 811.40 g/mol
• Exact Mass: 810.26
• IUPAC Name: 2-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-5-pyrazin-2-yl-1,3,4-thiadiazole
• SMILES: Clc1ccc([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)cc1Cc1nnc(-c2cnccn2)s1
• InChI: InChI=1S/C47H43ClN4O5S/c48-39-22-21-37(25-38(39)26-42-51-52-47(58-42)40-27-49-23-24-50-40)43-45(55-30-35-17-9-3-10-18-35)46(56-31-36-19-11-4-12-20-36)44(54-29-34-15-7-2-8-16-34)41(57-43)32-53-28-33-13-5-1-6-14-33/h1-25,27,41,43-46H,26,28-32H2/t41-,43+,44-,45?,46+/m1/s1
• InChIKey: RAHCEWASOGLBTJ-FVOIRNEVSA-N
• XLogP: 9.65
• TPSA: 97.71 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.40
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-5-pyrazin-2-yl-1,3,4-thiadiazole?

The IUPAC name of 2-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-5-pyrazin-2-yl-1,3,4-thiadiazole (CID 67287594) is 2-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-5-pyrazin-2-yl-1,3,4-thiadiazole.

What is the SMILES notation for 2-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-5-pyrazin-2-yl-1,3,4-thiadiazole?

The canonical SMILES for 2-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-5-pyrazin-2-yl-1,3,4-thiadiazole is Clc1ccc([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)cc1Cc1nnc(-c2cnccn2)s1.

What is the InChIKey of 2-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-5-pyrazin-2-yl-1,3,4-thiadiazole?

The InChIKey is RAHCEWASOGLBTJ-FVOIRNEVSA-N. The full InChI is InChI=1S/C47H43ClN4O5S/c48-39-22-21-37(25-38(39)26-42-51-52-47(58-42)40-27-49-23-24-50-40)43-45(55-30-35-17-9-3-10-18-35)46(56-31-36-19-11-4-12-20-36)44(54-29-34-15-7-2-8-16-34)41(57-43)32-53-28-33-13-5-1-6-14-33/h1-25,27,41,43-46H,26,28-32H2/t41-,43+,44-,45?,46+/m1/s1.

What are the key properties of 2-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-5-pyrazin-2-yl-1,3,4-thiadiazole?

2-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-5-pyrazin-2-yl-1,3,4-thiadiazole has a molecular weight of 811.40 g/mol, XLogP of 9.65, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-5-pyrazin-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 67287594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).