ethyl 4-[2-fluoro-4-[5-[(2-methylbutanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate

C22H31FN4O4S — CID 22141020

IUPACethyl 4-[2-fluoro-4-[5-[(2-methylbutanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(N3CC(CNC(=S)C(C)CC)OC3=O)cc2F)CC1
InChIInChI=1S/C22H31FN4O4S/c1-4-15(3)20(32)24-13-17-14-27(22(29)31-17)16-6-7-19(18(23)12-16)25-8-10-26(11-9-25)21(28)30-5-2/h6-7,12,15,17H,4-5,8-11,13-14H2,1-3H3,(H,24,32)
InChIKeyMKLOSYCDNBFVHZ-UHFFFAOYSA-N
MW466.58 g/mol
LogP3.39
Rot. Bonds7

About ethyl 4-[2-fluoro-4-[5-[(2-methylbutanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate

ethyl 4-[2-fluoro-4-[5-[(2-methylbutanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate (PubChem CID 22141020) has the molecular formula C22H31FN4O4S and a molecular weight of 466.58 g/mol. Its IUPAC name is ethyl 4-[2-fluoro-4-[5-[(2-methylbutanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-fluoro-4-[5-[(2-methylbutanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
PubChem CID22141020
Molecular FormulaC22H31FN4O4S
Molecular Weight466.58 g/mol
Exact Mass466.21
IUPAC Nameethyl 4-[2-fluoro-4-[5-[(2-methylbutanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(N3CC(CNC(=S)C(C)CC)OC3=O)cc2F)CC1
InChIInChI=1S/C22H31FN4O4S/c1-4-15(3)20(32)24-13-17-14-27(22(29)31-17)16-6-7-19(18(23)12-16)25-8-10-26(11-9-25)21(28)30-5-2/h6-7,12,15,17H,4-5,8-11,13-14H2,1-3H3,(H,24,32)
InChIKeyMKLOSYCDNBFVHZ-UHFFFAOYSA-N
XLogP3.39
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl 4-[2-fluoro-4-[2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 22140974
N-[[3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylbutanethioamide
CID 22140937
tert-butyl 4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 89302584
O-methyl 4-[4-[5-[[(2,2-dichloroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbothioate
CID 89305750
N-[[(5S)-3-[4-[4-(2-aminopropanethioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10251719
N-[[(5S)-3-[4-(4-ethanethioylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 10180722
N-[[(5S)-3-[4-[4-(2-aminoethanethioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 10049961
N-[[3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylbutanethioamide
CID 18619374
N-[[3-[3-fluoro-4-[4-(methylsulfamoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide
CID 22141110
[2-[4-[4-[(5S)-5-[[(2,2-difluoroethanethioyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] acetate;2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 158723477
benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 67054838
[5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]oxy-1-phosphonopentyl]phosphonic acid
CID 25029914

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-fluoro-4-[5-[(2-methylbutanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-fluoro-4-[5-[(2-methylbutanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate (CID 22141020) is ethyl 4-[2-fluoro-4-[5-[(2-methylbutanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-fluoro-4-[5-[(2-methylbutanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-fluoro-4-[5-[(2-methylbutanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(N3CC(CNC(=S)C(C)CC)OC3=O)cc2F)CC1.
What is the InChIKey of ethyl 4-[2-fluoro-4-[5-[(2-methylbutanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is MKLOSYCDNBFVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O4S/c1-4-15(3)20(32)24-13-17-14-27(22(29)31-17)16-6-7-19(18(23)12-16)25-8-10-26(11-9-25)21(28)30-5-2/h6-7,12,15,17H,4-5,8-11,13-14H2,1-3H3,(H,24,32).
What are the key properties of ethyl 4-[2-fluoro-4-[5-[(2-methylbutanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate?
ethyl 4-[2-fluoro-4-[5-[(2-methylbutanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 466.58 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-fluoro-4-[5-[(2-methylbutanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 22141020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).