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

C22H30FN5O3S — CID 10479536

IUPACN-[[(5S)-3-[3-fluoro-4-[4-(piperidine-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)C4CCCNC4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C22H30FN5O3S/c1-15(29)25-13-18-14-28(22(30)31-18)17-4-5-20(19(23)11-17)26-7-9-27(10-8-26)21(32)16-3-2-6-24-12-16/h4-5,11,16,18,24H,2-3,6-10,12-14H2,1H3,(H,25,29)/t16?,18-/m0/s1
InChIKeyXFVVFSUWBMFKKY-DAFXYXGESA-N
MW463.58 g/mol
LogP1.74
Rot. Bonds5

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

N-[[(5S)-3-[3-fluoro-4-[4-(piperidine-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 10479536) has the molecular formula C22H30FN5O3S and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[4-(piperidine-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-(piperidine-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID10479536
Molecular FormulaC22H30FN5O3S
Molecular Weight463.58 g/mol
Exact Mass463.21
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[4-(piperidine-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)C4CCCNC4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C22H30FN5O3S/c1-15(29)25-13-18-14-28(22(30)31-18)17-4-5-20(19(23)11-17)26-7-9-27(10-8-26)21(32)16-3-2-6-24-12-16/h4-5,11,16,18,24H,2-3,6-10,12-14H2,1H3,(H,25,29)/t16?,18-/m0/s1
InChIKeyXFVVFSUWBMFKKY-DAFXYXGESA-N
XLogP1.74
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 51.74
H-Bond Donors ≤ 52
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

N-[[3-[3-fluoro-4-[4-(piperazine-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 85103647
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
N-[[(5S)-3-[4-[4-(cyclopropanecarbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 10388325
N-[[(5S)-3-[3-fluoro-4-(6-hydroxy-1,4-diazepan-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 73056504
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-[1-(1,4-diazepane-1-carbonyl)-1,2,5-triazepan-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 24757770
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556
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
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-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 126483722
N-[[(5S)-3-[3-fluoro-4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142714003

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-(piperidine-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-(piperidine-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 10479536) is N-[[(5S)-3-[3-fluoro-4-[4-(piperidine-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-(piperidine-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-(piperidine-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)C4CCCNC4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[4-(piperidine-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is XFVVFSUWBMFKKY-DAFXYXGESA-N. The full InChI is InChI=1S/C22H30FN5O3S/c1-15(29)25-13-18-14-28(22(30)31-18)17-4-5-20(19(23)11-17)26-7-9-27(10-8-26)21(32)16-3-2-6-24-12-16/h4-5,11,16,18,24H,2-3,6-10,12-14H2,1H3,(H,25,29)/t16?,18-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[4-(piperidine-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[4-(piperidine-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 463.58 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-[4-(piperidine-3-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 10479536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).