(5S)-3-[3-fluoro-4-(1-phenylsulfanylperoxy-1,2,5-triazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one

C23H27FN4O5S — CID 147879889

IUPAC(5S)-3-[3-fluoro-4-(1-phenylsulfanylperoxy-1,2,5-triazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
SMILESCC(=O)CC[C@H]1CN(c2ccc(N3CCNN(OOSc4ccccc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H27FN4O5S/c1-17(29)7-9-19-16-27(23(30)31-19)18-8-10-22(21(24)15-18)26-12-11-25-28(14-13-26)32-33-34-20-5-3-2-4-6-20/h2-6,8,10,15,19,25H,7,9,11-14,16H2,1H3/t19-/m0/s1
InChIKeyIAFWGMKLIKLFKV-IBGZPJMESA-N
MW490.56 g/mol
LogP3.72
Rot. Bonds9

About (5S)-3-[3-fluoro-4-(1-phenylsulfanylperoxy-1,2,5-triazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one

(5S)-3-[3-fluoro-4-(1-phenylsulfanylperoxy-1,2,5-triazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one (PubChem CID 147879889) has the molecular formula C23H27FN4O5S and a molecular weight of 490.56 g/mol. Its IUPAC name is (5S)-3-[3-fluoro-4-(1-phenylsulfanylperoxy-1,2,5-triazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[3-fluoro-4-(1-phenylsulfanylperoxy-1,2,5-triazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
PubChem CID147879889
Molecular FormulaC23H27FN4O5S
Molecular Weight490.56 g/mol
Exact Mass490.17
IUPAC Name(5S)-3-[3-fluoro-4-(1-phenylsulfanylperoxy-1,2,5-triazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
SMILESCC(=O)CC[C@H]1CN(c2ccc(N3CCNN(OOSc4ccccc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H27FN4O5S/c1-17(29)7-9-19-16-27(23(30)31-19)18-8-10-22(21(24)15-18)26-12-11-25-28(14-13-26)32-33-34-20-5-3-2-4-6-20/h2-6,8,10,15,19,25H,7,9,11-14,16H2,1H3/t19-/m0/s1
InChIKeyIAFWGMKLIKLFKV-IBGZPJMESA-N
XLogP3.72
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze (5S)-3-[3-fluoro-4-(1-phenylsulfanylperoxy-1,2,5-triazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-3-[4-(1-ethanethioyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 161486839
(5S)-3-[3-fluoro-4-[1-(pyridine-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 147604971
(5S)-3-[3-fluoro-4-[1-[(4-morpholin-4-ylphenyl)methyl]-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 159679596
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 58372627
(5S)-3-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 158399329
(5S)-3-[3-fluoro-4-(2-phenacyl-1,2,5-oxadiazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 159204149
3-[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanamide
CID 175036032
(5S)-3-[3-fluoro-4-(2-propan-2-yl-1,2,5-oxadiazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 147769623
5-[2-fluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-N,N-dimethyl-1,2,5-oxadiazepane-2-carboxamide
CID 152938289
(5S)-3-[3-fluoro-4-[2-(2-hydroxyethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 159778683
(5S)-3-[3-fluoro-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 158114713
(5S)-3-[3-fluoro-4-[2-(furan-2-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 159562341

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[3-fluoro-4-(1-phenylsulfanylperoxy-1,2,5-triazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[3-fluoro-4-(1-phenylsulfanylperoxy-1,2,5-triazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one (CID 147879889) is (5S)-3-[3-fluoro-4-(1-phenylsulfanylperoxy-1,2,5-triazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[3-fluoro-4-(1-phenylsulfanylperoxy-1,2,5-triazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[3-fluoro-4-(1-phenylsulfanylperoxy-1,2,5-triazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one is CC(=O)CC[C@H]1CN(c2ccc(N3CCNN(OOSc4ccccc4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of (5S)-3-[3-fluoro-4-(1-phenylsulfanylperoxy-1,2,5-triazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
The InChIKey is IAFWGMKLIKLFKV-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27FN4O5S/c1-17(29)7-9-19-16-27(23(30)31-19)18-8-10-22(21(24)15-18)26-12-11-25-28(14-13-26)32-33-34-20-5-3-2-4-6-20/h2-6,8,10,15,19,25H,7,9,11-14,16H2,1H3/t19-/m0/s1.
What are the key properties of (5S)-3-[3-fluoro-4-(1-phenylsulfanylperoxy-1,2,5-triazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
(5S)-3-[3-fluoro-4-(1-phenylsulfanylperoxy-1,2,5-triazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one has a molecular weight of 490.56 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[3-fluoro-4-(1-phenylsulfanylperoxy-1,2,5-triazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 147879889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).