N-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1,3-oxazole-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

C21H24FN5O3S2 — CID 10412746

IUPACN-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1,3-oxazole-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESCC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=S)c4ncc(C)o4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H24FN5O3S2/c1-13-10-24-19(29-13)20(32)26-7-5-25(6-8-26)18-4-3-15(9-17(18)22)27-12-16(30-21(27)28)11-23-14(2)31/h3-4,9-10,16H,5-8,11-12H2,1-2H3,(H,23,31)/t16-/m0/s1
InChIKeyPVDPYNUMOILQIE-INIZCTEOSA-N
MW477.59 g/mol
LogP2.88
Rot. Bonds5

About N-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1,3-oxazole-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

N-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1,3-oxazole-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (PubChem CID 10412746) has the molecular formula C21H24FN5O3S2 and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1,3-oxazole-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1,3-oxazole-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
PubChem CID10412746
Molecular FormulaC21H24FN5O3S2
Molecular Weight477.59 g/mol
Exact Mass477.13
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1,3-oxazole-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESCC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=S)c4ncc(C)o4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H24FN5O3S2/c1-13-10-24-19(29-13)20(32)26-7-5-25(6-8-26)18-4-3-15(9-17(18)22)27-12-16(30-21(27)28)11-23-14(2)31/h3-4,9-10,16H,5-8,11-12H2,1-2H3,(H,23,31)/t16-/m0/s1
InChIKeyPVDPYNUMOILQIE-INIZCTEOSA-N
XLogP2.88
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1,3-oxazole-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1,3-oxazole-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1,3-oxazole-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (CID 10412746) is N-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1,3-oxazole-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.
What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1,3-oxazole-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1,3-oxazole-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is CC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=S)c4ncc(C)o4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1,3-oxazole-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The InChIKey is PVDPYNUMOILQIE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24FN5O3S2/c1-13-10-24-19(29-13)20(32)26-7-5-25(6-8-26)18-4-3-15(9-17(18)22)27-12-16(30-21(27)28)11-23-14(2)31/h3-4,9-10,16H,5-8,11-12H2,1-2H3,(H,23,31)/t16-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1,3-oxazole-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
N-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1,3-oxazole-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide has a molecular weight of 477.59 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1,3-oxazole-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is sourced from PubChem (CID 10412746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).