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

C20H24FN7O3S — CID 10004485

IUPACN-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1H-1,2,4-triazole-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=S)c4n[nH]c(C)n4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H24FN7O3S/c1-12-23-18(25-24-12)19(32)27-7-5-26(6-8-27)17-4-3-14(9-16(17)21)28-11-15(31-20(28)30)10-22-13(2)29/h3-4,9,15H,5-8,10-11H2,1-2H3,(H,22,29)(H,23,24,25)/t15-/m0/s1
InChIKeyIQBJETZNYSNRRN-HNNXBMFYSA-N
MW461.52 g/mol
LogP1.21
Rot. Bonds5

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

N-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1H-1,2,4-triazole-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 10004485) has the molecular formula C20H24FN7O3S and a molecular weight of 461.52 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1H-1,2,4-triazole-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1H-1,2,4-triazole-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID10004485
Molecular FormulaC20H24FN7O3S
Molecular Weight461.52 g/mol
Exact Mass461.16
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1H-1,2,4-triazole-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=S)c4n[nH]c(C)n4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H24FN7O3S/c1-12-23-18(25-24-12)19(32)27-7-5-26(6-8-27)17-4-3-14(9-16(17)21)28-11-15(31-20(28)30)10-22-13(2)29/h3-4,9,15H,5-8,10-11H2,1-2H3,(H,22,29)(H,23,24,25)/t15-/m0/s1
InChIKeyIQBJETZNYSNRRN-HNNXBMFYSA-N
XLogP1.21
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 51.21
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'}

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Related Compounds

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-[3-fluoro-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58862068
N-[[3-[3-fluoro-4-[4-(2H-triazol-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 174419361
N-[[3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21473386
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556
N-[[3-[3-fluoro-4-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67629593
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-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
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
N-[[3-[3-fluoro-4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67629569
N-[[(5S)-3-[3-fluoro-4-[4-(piperidine-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10479536
N-[[(5S)-3-[3-fluoro-4-[4-(piperazine-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10050110

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1H-1,2,4-triazole-3-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-(5-methyl-1H-1,2,4-triazole-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 10004485) is N-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1H-1,2,4-triazole-3-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-(5-methyl-1H-1,2,4-triazole-3-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-(5-methyl-1H-1,2,4-triazole-3-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)c4n[nH]c(C)n4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1H-1,2,4-triazole-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is IQBJETZNYSNRRN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24FN7O3S/c1-12-23-18(25-24-12)19(32)27-7-5-26(6-8-27)17-4-3-14(9-16(17)21)28-11-15(31-20(28)30)10-22-13(2)29/h3-4,9,15H,5-8,10-11H2,1-2H3,(H,22,29)(H,23,24,25)/t15-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1H-1,2,4-triazole-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1H-1,2,4-triazole-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 461.52 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1H-1,2,4-triazole-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 10004485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).