[3-[4-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid

C21H21ClFN5O4S — CID 87521140

IUPAC[3-[4-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid
SMILESCN(C(=O)S)C1CN(c2ccc(N3CCN(C(=O)c4cnccc4Cl)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H21ClFN5O4S/c1-25(21(31)33)18-12-28(20(30)32-18)13-2-3-17(16(23)10-13)26-6-8-27(9-7-26)19(29)14-11-24-5-4-15(14)22/h2-5,10-11,18H,6-9,12H2,1H3,(H,31,33)
InChIKeyUVKUTEIZWWHJOL-UHFFFAOYSA-N
MW493.95 g/mol
LogP3.10
Rot. Bonds4

About [3-[4-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid

[3-[4-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid (PubChem CID 87521140) has the molecular formula C21H21ClFN5O4S and a molecular weight of 493.95 g/mol. Its IUPAC name is [3-[4-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid.

Molecular Properties

Compound Name[3-[4-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid
PubChem CID87521140
Molecular FormulaC21H21ClFN5O4S
Molecular Weight493.95 g/mol
Exact Mass493.10
IUPAC Name[3-[4-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid
SMILESCN(C(=O)S)C1CN(c2ccc(N3CCN(C(=O)c4cnccc4Cl)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H21ClFN5O4S/c1-25(21(31)33)18-12-28(20(30)32-18)13-2-3-17(16(23)10-13)26-6-8-27(9-7-26)19(29)14-11-24-5-4-15(14)22/h2-5,10-11,18H,6-9,12H2,1H3,(H,31,33)
InChIKeyUVKUTEIZWWHJOL-UHFFFAOYSA-N
XLogP3.10
TPSA86.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.95
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[3-[3-fluoro-4-[4-(1-methylindazole-3-carbonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid
CID 87520767
S-methyl N-[3-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate
CID 25164729
O-methyl N-[3-[3-fluoro-4-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate
CID 25166508
O-methyl N-[(5S)-3-[4-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate
CID 91557168
S-methyl N-[3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate
CID 25164728
N-[[(5S)-3-[3-fluoro-4-[4-(pyrazine-2-carbonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58862063
N-[3-[3-fluoro-4-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide
CID 67577632
N-[[(5S)-3-[4-[4-(3-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58862053
5-chloro-N-[[(5S)-3-[3-fluoro-4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide
CID 91460831
O-methyl N-[3-[4-[4-[2-(2,3-dihydroxypropoxy)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate
CID 25165334
S-methyl N-[[(5S)-3-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 86645375
(5R)-3-[4-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 59097837

Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid?
The IUPAC name of [3-[4-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid (CID 87521140) is [3-[4-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid.
What is the SMILES notation for [3-[4-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid?
The canonical SMILES for [3-[4-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid is CN(C(=O)S)C1CN(c2ccc(N3CCN(C(=O)c4cnccc4Cl)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of [3-[4-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid?
The InChIKey is UVKUTEIZWWHJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O4S/c1-25(21(31)33)18-12-28(20(30)32-18)13-2-3-17(16(23)10-13)26-6-8-27(9-7-26)19(29)14-11-24-5-4-15(14)22/h2-5,10-11,18H,6-9,12H2,1H3,(H,31,33).
What are the key properties of [3-[4-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid?
[3-[4-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid has a molecular weight of 493.95 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid is sourced from PubChem (CID 87521140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).