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

C25H26F2N5OS+ — CID 86580049

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol
SMILESCc1ccc(-c2nc3c(s2)CN([C@H](C)[C@](O)(C[n+]2cnc[nH]2)c2ccc(F)cc2F)CC3)cc1
InChIInChI=1S/C25H25F2N5OS/c1-16-3-5-18(6-4-16)24-30-22-9-10-31(12-23(22)34-24)17(2)25(33,13-32-15-28-14-29-32)20-8-7-19(26)11-21(20)27/h3-8,11,14-15,17,33H,9-10,12-13H2,1-2H3/p+1/t17-,25-/m1/s1
InChIKeyGHAACXXRHNSMRT-CRICUBBOSA-O
MW482.58 g/mol
LogP3.74
Rot. Bonds6

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

(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol (PubChem CID 86580049) has the molecular formula C25H26F2N5OS+ and a molecular weight of 482.58 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol
PubChem CID86580049
Molecular FormulaC25H26F2N5OS+
Molecular Weight482.58 g/mol
Exact Mass482.18
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol
SMILESCc1ccc(-c2nc3c(s2)CN([C@H](C)[C@](O)(C[n+]2cnc[nH]2)c2ccc(F)cc2F)CC3)cc1
InChIInChI=1S/C25H25F2N5OS/c1-16-3-5-18(6-4-16)24-30-22-9-10-31(12-23(22)34-24)17(2)25(33,13-32-15-28-14-29-32)20-8-7-19(26)11-21(20)27/h3-8,11,14-15,17,33H,9-10,12-13H2,1-2H3/p+1/t17-,25-/m1/s1
InChIKeyGHAACXXRHNSMRT-CRICUBBOSA-O
XLogP3.74
TPSA68.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol
CID 86580211
3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol
CID 123987034
2-(2,4-difluorophenyl)-3-(2-pyridin-4-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 123260257
2-(2,4-difluorophenyl)-3-[2-(4-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 123796400
2-(2,4-difluorophenyl)-3-[2-(3-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 123325832
3-(2,4-difluorophenyl)-6-methyl-2-[2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol
CID 123260400
(2R,3R)-2-(2,4-difluorophenyl)-3-(2-pyrimidin-5-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;sulfuric acid;hydrate
CID 90655950
(2R,3R)-3-(2-bromo-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90676041
(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(furan-2-yl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol
CID 86579895
4-(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)aniline
CID 43667854
2-(2-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)propanoic acid
CID 82098344

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol (CID 86580049) is (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol is Cc1ccc(-c2nc3c(s2)CN([C@H](C)[C@](O)(C[n+]2cnc[nH]2)c2ccc(F)cc2F)CC3)cc1.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol?
The InChIKey is GHAACXXRHNSMRT-CRICUBBOSA-O. The full InChI is InChI=1S/C25H25F2N5OS/c1-16-3-5-18(6-4-16)24-30-22-9-10-31(12-23(22)34-24)17(2)25(33,13-32-15-28-14-29-32)20-8-7-19(26)11-21(20)27/h3-8,11,14-15,17,33H,9-10,12-13H2,1-2H3/p+1/t17-,25-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol has a molecular weight of 482.58 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol is sourced from PubChem (CID 86580049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).