2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]acetonitrile

C19H17F2N5O4S — CID 10151536

IUPAC2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]acetonitrile
SMILESN#CCc1cn(C[C@H]2CN(c3cc(F)c(C4=CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)nn1
InChIInChI=1S/C19H17F2N5O4S/c20-16-7-14(8-17(21)18(16)12-2-5-31(28,29)6-3-12)26-11-15(30-19(26)27)10-25-9-13(1-4-22)23-24-25/h2,7-9,15H,1,3,5-6,10-11H2/t15-/m0/s1
InChIKeyCKGKMAWHBBZCRY-HNNXBMFYSA-N
MW449.44 g/mol
LogP1.85
Rot. Bonds5

About 2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]acetonitrile

2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]acetonitrile (PubChem CID 10151536) has the molecular formula C19H17F2N5O4S and a molecular weight of 449.44 g/mol. Its IUPAC name is 2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]acetonitrile
PubChem CID10151536
Molecular FormulaC19H17F2N5O4S
Molecular Weight449.44 g/mol
Exact Mass449.10
IUPAC Name2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]acetonitrile
SMILESN#CCc1cn(C[C@H]2CN(c3cc(F)c(C4=CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)nn1
InChIInChI=1S/C19H17F2N5O4S/c20-16-7-14(8-17(21)18(16)12-2-5-31(28,29)6-3-12)26-11-15(30-19(26)27)10-25-9-13(1-4-22)23-24-25/h2,7-9,15H,1,3,5-6,10-11H2/t15-/m0/s1
InChIKeyCKGKMAWHBBZCRY-HNNXBMFYSA-N
XLogP1.85
TPSA118.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]acetonitrile with MolForge

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Related Compounds

3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-5-[(4-ethynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 18447012
5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 18447033
(5R)-5-[[4-(bromomethyl)triazol-1-yl]methyl]-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 10288930
3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-5-[[4-(methylsulfonylmethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 18447048
5-[(5-cyclopropyltetrazol-2-yl)methyl]-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one
CID 18447000
2-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazole-5-carbothialdehyde
CID 18447017
[amino-[[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methylsulfanyl]methylidene]azanium
CID 58840979
[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methyl diphenyl phosphate
CID 10312499
N-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]acetamide
CID 10216968
(5R)-3-(3-fluoro-4-methylphenyl)-5-[[4-(fluoromethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 148664215
3-[4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-difluorophenyl]-5-[(4-methyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
CID 163785175
5-(aminomethyl)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one;methanamine
CID 142276629

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]acetonitrile?
The IUPAC name of 2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]acetonitrile (CID 10151536) is 2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]acetonitrile?
The canonical SMILES for 2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]acetonitrile is N#CCc1cn(C[C@H]2CN(c3cc(F)c(C4=CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)nn1.
What is the InChIKey of 2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]acetonitrile?
The InChIKey is CKGKMAWHBBZCRY-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17F2N5O4S/c20-16-7-14(8-17(21)18(16)12-2-5-31(28,29)6-3-12)26-11-15(30-19(26)27)10-25-9-13(1-4-22)23-24-25/h2,7-9,15H,1,3,5-6,10-11H2/t15-/m0/s1.
What are the key properties of 2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]acetonitrile?
2-[1-[[(5R)-3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]acetonitrile has a molecular weight of 449.44 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]acetonitrile is sourced from PubChem (CID 10151536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).