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

C20H22FN5O4S — CID 10433740

IUPACN-[[(5S)-3-[3-fluoro-4-[4-(1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=S)c4cnco4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H22FN5O4S/c1-13(27)23-9-15-11-26(20(28)30-15)14-2-3-17(16(21)8-14)24-4-6-25(7-5-24)19(31)18-10-22-12-29-18/h2-3,8,10,12,15H,4-7,9,11H2,1H3,(H,23,27)/t15-/m0/s1
InChIKeyDWVLDOFVGWPOBS-HNNXBMFYSA-N
MW447.49 g/mol
LogP1.77
Rot. Bonds5

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

N-[[(5S)-3-[3-fluoro-4-[4-(1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 10433740) has the molecular formula C20H22FN5O4S and a molecular weight of 447.49 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[4-(1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-[4-(1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID10433740
Molecular FormulaC20H22FN5O4S
Molecular Weight447.49 g/mol
Exact Mass447.14
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[4-(1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=S)c4cnco4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H22FN5O4S/c1-13(27)23-9-15-11-26(20(28)30-15)14-2-3-17(16(21)8-14)24-4-6-25(7-5-24)19(31)18-10-22-12-29-18/h2-3,8,10,12,15H,4-7,9,11H2,1H3,(H,23,27)/t15-/m0/s1
InChIKeyDWVLDOFVGWPOBS-HNNXBMFYSA-N
XLogP1.77
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 51.77
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-[[(5S)-3-[3-fluoro-4-[4-(1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-(1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 10433740) is N-[[(5S)-3-[3-fluoro-4-[4-(1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[4-(1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[4-(1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=S)c4cnco4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[4-(1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is DWVLDOFVGWPOBS-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22FN5O4S/c1-13(27)23-9-15-11-26(20(28)30-15)14-2-3-17(16(21)8-14)24-4-6-25(7-5-24)19(31)18-10-22-12-29-18/h2-3,8,10,12,15H,4-7,9,11H2,1H3,(H,23,27)/t15-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[4-(1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[4-(1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 447.49 g/mol, XLogP of 1.77, 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-(1,3-oxazole-5-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 10433740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).