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

C21H28FN3O5S — CID 146310150

IUPACN-[[(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
SMILESCCCC(=O)NC[C@H]1CN(c2ccc(N3CCC4(CC3)CS(=O)(=O)C4)c(F)c2)C(=O)O1
InChIInChI=1S/C21H28FN3O5S/c1-2-3-19(26)23-11-16-12-25(20(27)30-16)15-4-5-18(17(22)10-15)24-8-6-21(7-9-24)13-31(28,29)14-21/h4-5,10,16H,2-3,6-9,11-14H2,1H3,(H,23,26)/t16-/m0/s1
InChIKeyUMPHTFUGVSOQHP-INIZCTEOSA-N
MW453.54 g/mol
LogP2.08
Rot. Bonds6

About 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

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 (PubChem CID 146310150) has the molecular formula C21H28FN3O5S and a molecular weight of 453.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID146310150
Molecular FormulaC21H28FN3O5S
Molecular Weight453.54 g/mol
Exact Mass453.17
IUPAC NameN-[[(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
SMILESCCCC(=O)NC[C@H]1CN(c2ccc(N3CCC4(CC3)CS(=O)(=O)C4)c(F)c2)C(=O)O1
InChIInChI=1S/C21H28FN3O5S/c1-2-3-19(26)23-11-16-12-25(20(27)30-16)15-4-5-18(17(22)10-15)24-8-6-21(7-9-24)13-31(28,29)14-21/h4-5,10,16H,2-3,6-9,11-14H2,1H3,(H,23,26)/t16-/m0/s1
InChIKeyUMPHTFUGVSOQHP-INIZCTEOSA-N
XLogP2.08
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[[(5S)-3-[3-fluoro-4-(2-methyl-6-azaspiro[2.5]octan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70883888
N-[[(4S)-4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]butanamide
CID 156695832
N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]butanethioamide
CID 22624094
methyl 3-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-3-oxopropanoate
CID 22943686
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-[hydroxy(dimethyl)silyl]acetamide
CID 90213724
2-amino-N-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10338067
2-bromo-N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58901427
N-[[(5S)-3-[4-(4-ethanethioylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 10180722
ethyl 4-[2-fluoro-4-[2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 22140974
N-[[3-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142224217

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-fluorophenyl]-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-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]butanamide (CID 146310150) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(=O)NC[C@H]1CN(c2ccc(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-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]butanamide?
The InChIKey is UMPHTFUGVSOQHP-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28FN3O5S/c1-2-3-19(26)23-11-16-12-25(20(27)30-16)15-4-5-18(17(22)10-15)24-8-6-21(7-9-24)13-31(28,29)14-21/h4-5,10,16H,2-3,6-9,11-14H2,1H3,(H,23,26)/t16-/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-fluorophenyl]-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-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]butanamide has a molecular weight of 453.54 g/mol, XLogP of 2.08, 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-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]butanamide is sourced from PubChem (CID 146310150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).