ethyl 3-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]propanoate

C20H28FN5O4S — CID 139799588

IUPACethyl 3-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2ccc(N3C[C@H](CNC(N)=S)OC3=O)cc2F)CC1
InChIInChI=1S/C20H28FN5O4S/c1-2-29-18(27)5-6-24-7-9-25(10-8-24)17-4-3-14(11-16(17)21)26-13-15(30-20(26)28)12-23-19(22)31/h3-4,11,15H,2,5-10,12-13H2,1H3,(H3,22,23,31)/t15-/m0/s1
InChIKeyXVCFGLIZASLQSC-HNNXBMFYSA-N
MW453.54 g/mol
LogP1.06
Rot. Bonds8

About ethyl 3-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]propanoate

ethyl 3-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]propanoate (PubChem CID 139799588) has the molecular formula C20H28FN5O4S and a molecular weight of 453.54 g/mol. Its IUPAC name is ethyl 3-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]propanoate
PubChem CID139799588
Molecular FormulaC20H28FN5O4S
Molecular Weight453.54 g/mol
Exact Mass453.18
IUPAC Nameethyl 3-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2ccc(N3C[C@H](CNC(N)=S)OC3=O)cc2F)CC1
InChIInChI=1S/C20H28FN5O4S/c1-2-29-18(27)5-6-24-7-9-25(10-8-24)17-4-3-14(11-16(17)21)26-13-15(30-20(26)28)12-23-19(22)31/h3-4,11,15H,2,5-10,12-13H2,1H3,(H3,22,23,31)/t15-/m0/s1
InChIKeyXVCFGLIZASLQSC-HNNXBMFYSA-N
XLogP1.06
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 51.06
H-Bond Donors ≤ 52
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 ethyl 3-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]propanoate 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-(4-ethylpiperidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 10762343
ethyl 4-[2-fluoro-4-[2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 22140974
N-[[3-[3-fluoro-4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462598
ethyl 4-[2-fluoro-4-[5-[(2-methylbutanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 22141020
[3-[3-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 21026244
N-[[3-[4-[4-(2-aminosulfanylacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 87832819
N-[[(5S)-3-[3-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 142669207
ethyl 6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxylate
CID 11270450
N-[[(5S)-3-[4-(1-ethanethioyl-2-methyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 90243643
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041
N-[[(5S)-3-[4-[4-(2-aminoethanethioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 10049961
N-[[(5S)-3-[4-(4-ethanethioylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 10180722

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]propanoate (CID 139799588) is ethyl 3-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2ccc(N3C[C@H](CNC(N)=S)OC3=O)cc2F)CC1.
What is the InChIKey of ethyl 3-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]propanoate?
The InChIKey is XVCFGLIZASLQSC-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28FN5O4S/c1-2-29-18(27)5-6-24-7-9-25(10-8-24)17-4-3-14(11-16(17)21)26-13-15(30-20(26)28)12-23-19(22)31/h3-4,11,15H,2,5-10,12-13H2,1H3,(H3,22,23,31)/t15-/m0/s1.
What are the key properties of ethyl 3-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]propanoate?
ethyl 3-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]propanoate has a molecular weight of 453.54 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[4-[(5S)-5-[(carbamothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 139799588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).