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

C21H24FN5O3S2 — CID 11754785

IUPACN-[[(5S)-3-[3-fluoro-4-[4-(3-methyl-1,2-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESCC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=S)c4cc(C)no4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H24FN5O3S2/c1-13-9-19(30-24-13)20(32)26-7-5-25(6-8-26)18-4-3-15(10-17(18)22)27-12-16(29-21(27)28)11-23-14(2)31/h3-4,9-10,16H,5-8,11-12H2,1-2H3,(H,23,31)/t16-/m0/s1
InChIKeyDOEHLPXLSAHVCL-INIZCTEOSA-N
MW477.59 g/mol
LogP2.88
Rot. Bonds5

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

N-[[(5S)-3-[3-fluoro-4-[4-(3-methyl-1,2-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (PubChem CID 11754785) 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-(3-methyl-1,2-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-[4-(3-methyl-1,2-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
PubChem CID11754785
Molecular FormulaC21H24FN5O3S2
Molecular Weight477.59 g/mol
Exact Mass477.13
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[4-(3-methyl-1,2-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESCC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=S)c4cc(C)no4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H24FN5O3S2/c1-13-9-19(30-24-13)20(32)26-7-5-25(6-8-26)18-4-3-15(10-17(18)22)27-12-16(29-21(27)28)11-23-14(2)31/h3-4,9-10,16H,5-8,11-12H2,1-2H3,(H,23,31)/t16-/m0/s1
InChIKeyDOEHLPXLSAHVCL-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'}

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Related Compounds

CID 15541049
CID 15541049
CID 15541030
CID 15541030
CID 15541033
CID 15541033
CID 15541039
CID 15541039
CID 15541042
CID 15541042
CID 15541043
CID 15541043
CID 15541044
CID 15541044
CID 15541045
CID 15541045
CID 15541047
CID 15541047
CID 15541053
CID 15541053
CID 15541054
CID 15541054
CID 44323802
CID 44323802

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-(3-methyl-1,2-oxazole-5-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-(3-methyl-1,2-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (CID 11754785) is N-[[(5S)-3-[3-fluoro-4-[4-(3-methyl-1,2-oxazole-5-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-(3-methyl-1,2-oxazole-5-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-(3-methyl-1,2-oxazole-5-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)c4cc(C)no4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[4-(3-methyl-1,2-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The InChIKey is DOEHLPXLSAHVCL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24FN5O3S2/c1-13-9-19(30-24-13)20(32)26-7-5-25(6-8-26)18-4-3-15(10-17(18)22)27-12-16(29-21(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-(3-methyl-1,2-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
N-[[(5S)-3-[3-fluoro-4-[4-(3-methyl-1,2-oxazole-5-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-(3-methyl-1,2-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is sourced from PubChem (CID 11754785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).