S-methyl N-[3-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate

C21H22ClFN4O4S2 — CID 25164729

IUPACS-methyl N-[3-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate
SMILESCSC(=O)N(C)C1CN(c2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H22ClFN4O4S2/c1-24(21(30)32-2)18-12-27(20(29)31-18)13-3-4-15(14(23)11-13)25-7-9-26(10-8-25)19(28)16-5-6-17(22)33-16/h3-6,11,18H,7-10,12H2,1-2H3
InChIKeyYAVCAEYHUNPFNB-UHFFFAOYSA-N
MW513.02 g/mol
LogP4.20
Rot. Bonds4

About S-methyl N-[3-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate

S-methyl N-[3-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate (PubChem CID 25164729) has the molecular formula C21H22ClFN4O4S2 and a molecular weight of 513.02 g/mol. Its IUPAC name is S-methyl N-[3-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate.

Molecular Properties

Compound NameS-methyl N-[3-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate
PubChem CID25164729
Molecular FormulaC21H22ClFN4O4S2
Molecular Weight513.02 g/mol
Exact Mass512.08
IUPAC NameS-methyl N-[3-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate
SMILESCSC(=O)N(C)C1CN(c2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H22ClFN4O4S2/c1-24(21(30)32-2)18-12-27(20(29)31-18)13-3-4-15(14(23)11-13)25-7-9-26(10-8-25)19(28)16-5-6-17(22)33-16/h3-6,11,18H,7-10,12H2,1-2H3
InChIKeyYAVCAEYHUNPFNB-UHFFFAOYSA-N
XLogP4.20
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.02
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-methyl N-[3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate
CID 25164728
[3-[4-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid
CID 87521140
[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-[[(5S)-3-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 86645375
N-[[(5S)-3-[3-fluoro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10230087
5-chloro-N-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 21070746
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
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
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
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
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
5-chloro-N-[[3-[3-fluoro-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 118150777

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[3-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate?
The IUPAC name of 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) is S-methyl N-[3-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate.
What is the SMILES notation for S-methyl N-[3-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate?
The canonical SMILES for S-methyl N-[3-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate is CSC(=O)N(C)C1CN(c2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of S-methyl N-[3-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate?
The InChIKey is YAVCAEYHUNPFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O4S2/c1-24(21(30)32-2)18-12-27(20(29)31-18)13-3-4-15(14(23)11-13)25-7-9-26(10-8-25)19(28)16-5-6-17(22)33-16/h3-6,11,18H,7-10,12H2,1-2H3.
What are the key properties of S-methyl N-[3-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate?
S-methyl N-[3-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate has a molecular weight of 513.02 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[3-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate is sourced from PubChem (CID 25164729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).