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

C21H29FN6O3S — CID 85103647

IUPACN-[[3-[3-fluoro-4-[4-(piperazine-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CN(c2ccc(N3CCN(C(=S)C4CNCCN4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H29FN6O3S/c1-14(29)25-11-16-13-28(21(30)31-16)15-2-3-19(17(22)10-15)26-6-8-27(9-7-26)20(32)18-12-23-4-5-24-18/h2-3,10,16,18,23-24H,4-9,11-13H2,1H3,(H,25,29)
InChIKeyZZVHJMFUDYXOJO-UHFFFAOYSA-N
MW464.57 g/mol
LogP0.30
Rot. Bonds5

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

N-[[3-[3-fluoro-4-[4-(piperazine-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 85103647) has the molecular formula C21H29FN6O3S and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[[3-[3-fluoro-4-[4-(piperazine-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[3-fluoro-4-[4-(piperazine-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID85103647
Molecular FormulaC21H29FN6O3S
Molecular Weight464.57 g/mol
Exact Mass464.20
IUPAC NameN-[[3-[3-fluoro-4-[4-(piperazine-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CN(c2ccc(N3CCN(C(=S)C4CNCCN4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H29FN6O3S/c1-14(29)25-11-16-13-28(21(30)31-16)15-2-3-19(17(22)10-15)26-6-8-27(9-7-26)20(32)18-12-23-4-5-24-18/h2-3,10,16,18,23-24H,4-9,11-13H2,1H3,(H,25,29)
InChIKeyZZVHJMFUDYXOJO-UHFFFAOYSA-N
XLogP0.30
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 50.30
H-Bond Donors ≤ 53
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-[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-[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-(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-[4-(cyclopropanecarbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 10388325
N-[[(5S)-3-[4-[4-[2-(tert-butylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 166726440
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-[[(5S)-3-[3-fluoro-4-[4-[3-(4-fluorophenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 140508569
N-[[(5S)-3-[4-[4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10436520

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-fluoro-4-[4-(piperazine-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-[3-fluoro-4-[4-(piperazine-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 85103647) is N-[[3-[3-fluoro-4-[4-(piperazine-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[3-fluoro-4-[4-(piperazine-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[3-fluoro-4-[4-(piperazine-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NCC1CN(c2ccc(N3CCN(C(=S)C4CNCCN4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[3-[3-fluoro-4-[4-(piperazine-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is ZZVHJMFUDYXOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6O3S/c1-14(29)25-11-16-13-28(21(30)31-16)15-2-3-19(17(22)10-15)26-6-8-27(9-7-26)20(32)18-12-23-4-5-24-18/h2-3,10,16,18,23-24H,4-9,11-13H2,1H3,(H,25,29).
What are the key properties of N-[[3-[3-fluoro-4-[4-(piperazine-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[3-[3-fluoro-4-[4-(piperazine-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 464.57 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-fluoro-4-[4-(piperazine-2-carbothioyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 85103647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).