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

C21H24FN5O3S2 — CID 85129567

IUPACN-[[3-[3-fluoro-4-[4-(2-methyl-1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESCC(=S)NCC1CN(c2ccc(N3CCN(C(=S)c4cnc(C)o4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H24FN5O3S2/c1-13-23-11-19(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)10-24-14(2)31/h3-4,9,11,16H,5-8,10,12H2,1-2H3,(H,24,31)
InChIKeyQFCPUNLNGXMQCE-UHFFFAOYSA-N
MW477.59 g/mol
LogP2.88
Rot. Bonds5

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

N-[[3-[3-fluoro-4-[4-(2-methyl-1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (PubChem CID 85129567) has the molecular formula C21H24FN5O3S2 and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[[3-[3-fluoro-4-[4-(2-methyl-1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

Molecular Properties

Compound NameN-[[3-[3-fluoro-4-[4-(2-methyl-1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
PubChem CID85129567
Molecular FormulaC21H24FN5O3S2
Molecular Weight477.59 g/mol
Exact Mass477.13
IUPAC NameN-[[3-[3-fluoro-4-[4-(2-methyl-1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
SMILESCC(=S)NCC1CN(c2ccc(N3CCN(C(=S)c4cnc(C)o4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H24FN5O3S2/c1-13-23-11-19(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)10-24-14(2)31/h3-4,9,11,16H,5-8,10,12H2,1-2H3,(H,24,31)
InChIKeyQFCPUNLNGXMQCE-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-fluoro-4-[4-(2-methyl-1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The IUPAC name of N-[[3-[3-fluoro-4-[4-(2-methyl-1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (CID 85129567) is N-[[3-[3-fluoro-4-[4-(2-methyl-1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.
What is the SMILES notation for N-[[3-[3-fluoro-4-[4-(2-methyl-1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The canonical SMILES for N-[[3-[3-fluoro-4-[4-(2-methyl-1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is CC(=S)NCC1CN(c2ccc(N3CCN(C(=S)c4cnc(C)o4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[3-[3-fluoro-4-[4-(2-methyl-1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
The InChIKey is QFCPUNLNGXMQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3S2/c1-13-23-11-19(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)10-24-14(2)31/h3-4,9,11,16H,5-8,10,12H2,1-2H3,(H,24,31).
What are the key properties of N-[[3-[3-fluoro-4-[4-(2-methyl-1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?
N-[[3-[3-fluoro-4-[4-(2-methyl-1,3-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-[[3-[3-fluoro-4-[4-(2-methyl-1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is sourced from PubChem (CID 85129567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).