N-[[(5S)-3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]butanamide

C21H27F2N3O5S — CID 146310104

IUPACN-[[(5S)-3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]butanamide
SMILESCCCC(=O)NC[C@H]1CN(c2cc(F)c(N3CCC4(CC3)CS(=O)(=O)C4)c(F)c2)C(=O)O1
InChIInChI=1S/C21H27F2N3O5S/c1-2-3-18(27)24-10-15-11-26(20(28)31-15)14-8-16(22)19(17(23)9-14)25-6-4-21(5-7-25)12-32(29,30)13-21/h8-9,15H,2-7,10-13H2,1H3,(H,24,27)/t15-/m0/s1
InChIKeyFRMSEBZSBHGMAG-HNNXBMFYSA-N
MW471.53 g/mol
LogP2.22
Rot. Bonds6

About N-[[(5S)-3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]butanamide

N-[[(5S)-3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]butanamide (PubChem CID 146310104) has the molecular formula C21H27F2N3O5S and a molecular weight of 471.53 g/mol. Its IUPAC name is N-[[(5S)-3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]butanamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]butanamide
PubChem CID146310104
Molecular FormulaC21H27F2N3O5S
Molecular Weight471.53 g/mol
Exact Mass471.16
IUPAC NameN-[[(5S)-3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]butanamide
SMILESCCCC(=O)NC[C@H]1CN(c2cc(F)c(N3CCC4(CC3)CS(=O)(=O)C4)c(F)c2)C(=O)O1
InChIInChI=1S/C21H27F2N3O5S/c1-2-3-18(27)24-10-15-11-26(20(28)31-15)14-8-16(22)19(17(23)9-14)25-6-4-21(5-7-25)12-32(29,30)13-21/h8-9,15H,2-7,10-13H2,1H3,(H,24,27)/t15-/m0/s1
InChIKeyFRMSEBZSBHGMAG-HNNXBMFYSA-N
XLogP2.22
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[[(5S)-3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]butanamide
CID 146310150
3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 175116474
N-[[3-[4-(2,2-dihydroxy-2λ4-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]furan-2-carboxamide
CID 146310155
N-[[(5S)-3-(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methanol
CID 166748430
N-[[(5S)-3-[4-(4-aminopiperidin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68943046
N-[[3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]furan-2-carboxamide
CID 162463919
N-[[3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 135148499
N-[[3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide
CID 18619390
(5S)-3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one
CID 59953051
3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
CID 143999318
N-[[3-[3,5-difluoro-4-(7-fluoro-5-azaspiro[2.4]heptan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67499529
N-[[3-[4-(4-ethylsulfonylpiperazin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 22140975

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]butanamide?
The IUPAC name of N-[[(5S)-3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]butanamide (CID 146310104) is N-[[(5S)-3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]butanamide.
What is the SMILES notation for N-[[(5S)-3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]butanamide?
The canonical SMILES for N-[[(5S)-3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]butanamide is CCCC(=O)NC[C@H]1CN(c2cc(F)c(N3CCC4(CC3)CS(=O)(=O)C4)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]butanamide?
The InChIKey is FRMSEBZSBHGMAG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27F2N3O5S/c1-2-3-18(27)24-10-15-11-26(20(28)31-15)14-8-16(22)19(17(23)9-14)25-6-4-21(5-7-25)12-32(29,30)13-21/h8-9,15H,2-7,10-13H2,1H3,(H,24,27)/t15-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]butanamide?
N-[[(5S)-3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]butanamide has a molecular weight of 471.53 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]butanamide is sourced from PubChem (CID 146310104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).