(2R,3R)-3-[2-(4-tert-butylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol

C28H32F2N5OS+ — CID 86580048

About (2R,3R)-3-[2-(4-tert-butylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol

(2R,3R)-3-[2-(4-tert-butylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol (PubChem CID 86580048) has the molecular formula C28H32F2N5OS+ and a molecular weight of 524.66 g/mol. Its IUPAC name is (2R,3R)-3-[2-(4-tert-butylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol.

Molecular Properties

• Compound Name: (2R,3R)-3-[2-(4-tert-butylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol
• PubChem CID: 86580048
• Molecular Formula: C28H32F2N5OS+
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.23
• IUPAC Name: (2R,3R)-3-[2-(4-tert-butylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol
• SMILES: C[C@@H](N1CCc2nc(-c3ccc(C(C)(C)C)cc3)sc2C1)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F
• InChI: InChI=1S/C28H31F2N5OS/c1-18(28(36,15-35-17-31-16-32-35)22-10-9-21(29)13-23(22)30)34-12-11-24-25(14-34)37-26(33-24)19-5-7-20(8-6-19)27(2,3)4/h5-10,13,16-18,36H,11-12,14-15H2,1-4H3/p+1/t18-,28-/m1/s1
• InChIKey: CAZRYJQDNHHUBK-KWMCUTETSA-O
• XLogP: 4.73
• TPSA: 68.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[2-(4-tert-butylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol?

The IUPAC name of (2R,3R)-3-[2-(4-tert-butylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol (CID 86580048) is (2R,3R)-3-[2-(4-tert-butylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol.

What is the SMILES notation for (2R,3R)-3-[2-(4-tert-butylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol?

The canonical SMILES for (2R,3R)-3-[2-(4-tert-butylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol is C[C@@H](N1CCc2nc(-c3ccc(C(C)(C)C)cc3)sc2C1)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F.

What is the InChIKey of (2R,3R)-3-[2-(4-tert-butylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol?

The InChIKey is CAZRYJQDNHHUBK-KWMCUTETSA-O. The full InChI is InChI=1S/C28H31F2N5OS/c1-18(28(36,15-35-17-31-16-32-35)22-10-9-21(29)13-23(22)30)34-12-11-24-25(14-34)37-26(33-24)19-5-7-20(8-6-19)27(2,3)4/h5-10,13,16-18,36H,11-12,14-15H2,1-4H3/p+1/t18-,28-/m1/s1.

What are the key properties of (2R,3R)-3-[2-(4-tert-butylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol?

(2R,3R)-3-[2-(4-tert-butylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol has a molecular weight of 524.66 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-[2-(4-tert-butylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol is sourced from PubChem (CID 86580048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).