2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-formyl-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]-N,N-dimethylacetamide

C22H26FN5O5S — CID 174468836

IUPAC2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-formyl-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1cn(C[C@H]2CN(c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)C(C=O)O2)nn1
InChIInChI=1S/C22H26FN5O5S/c1-26(2)21(30)9-16-11-27(25-24-16)12-18-13-28(22(14-29)33-18)17-3-4-19(20(23)10-17)15-5-7-34(31,32)8-6-15/h3-5,10-11,14,18,22H,6-9,12-13H2,1-2H3/t18-,22?/m0/s1
InChIKeyABPZSJWYBZDERF-HXBUSHRASA-N
MW491.55 g/mol
LogP0.68
Rot. Bonds7

About 2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-formyl-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]-N,N-dimethylacetamide

2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-formyl-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]-N,N-dimethylacetamide (PubChem CID 174468836) has the molecular formula C22H26FN5O5S and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-formyl-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-formyl-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]-N,N-dimethylacetamide
PubChem CID174468836
Molecular FormulaC22H26FN5O5S
Molecular Weight491.55 g/mol
Exact Mass491.16
IUPAC Name2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-formyl-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1cn(C[C@H]2CN(c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)C(C=O)O2)nn1
InChIInChI=1S/C22H26FN5O5S/c1-26(2)21(30)9-16-11-27(25-24-16)12-18-13-28(22(14-29)33-18)17-3-4-19(20(23)10-17)15-5-7-34(31,32)8-6-15/h3-5,10-11,14,18,22H,6-9,12-13H2,1-2H3/t18-,22?/m0/s1
InChIKeyABPZSJWYBZDERF-HXBUSHRASA-N
XLogP0.68
TPSA114.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-formyl-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-formyl-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]-N,N-dimethylacetamide (CID 174468836) is 2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-formyl-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-formyl-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-formyl-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cc1cn(C[C@H]2CN(c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)C(C=O)O2)nn1.
What is the InChIKey of 2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-formyl-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]-N,N-dimethylacetamide?
The InChIKey is ABPZSJWYBZDERF-HXBUSHRASA-N. The full InChI is InChI=1S/C22H26FN5O5S/c1-26(2)21(30)9-16-11-27(25-24-16)12-18-13-28(22(14-29)33-18)17-3-4-19(20(23)10-17)15-5-7-34(31,32)8-6-15/h3-5,10-11,14,18,22H,6-9,12-13H2,1-2H3/t18-,22?/m0/s1.
What are the key properties of 2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-formyl-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]-N,N-dimethylacetamide?
2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-formyl-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]-N,N-dimethylacetamide has a molecular weight of 491.55 g/mol, XLogP of 0.68, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-formyl-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 174468836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).