S-methyl N-[[(5S)-3-[4-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate

C20H23F3N4O4S — CID 87520045

IUPACS-methyl N-[[(5S)-3-[4-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
SMILESCSC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C4CC4(F)F)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H23F3N4O4S/c1-32-18(29)24-10-13-11-27(19(30)31-13)12-2-3-16(15(21)8-12)25-4-6-26(7-5-25)17(28)14-9-20(14,22)23/h2-3,8,13-14H,4-7,9-11H2,1H3,(H,24,29)/t13-,14?/m0/s1
InChIKeyMTJJAEOPVMVVFB-LSLKUGRBSA-N
MW472.49 g/mol
LogP2.53
Rot. Bonds5

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

S-methyl N-[[(5S)-3-[4-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate (PubChem CID 87520045) has the molecular formula C20H23F3N4O4S and a molecular weight of 472.49 g/mol. Its IUPAC name is S-methyl N-[[(5S)-3-[4-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[[(5S)-3-[4-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
PubChem CID87520045
Molecular FormulaC20H23F3N4O4S
Molecular Weight472.49 g/mol
Exact Mass472.14
IUPAC NameS-methyl N-[[(5S)-3-[4-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
SMILESCSC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C4CC4(F)F)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H23F3N4O4S/c1-32-18(29)24-10-13-11-27(19(30)31-13)12-2-3-16(15(21)8-12)25-4-6-26(7-5-25)17(28)14-9-20(14,22)23/h2-3,8,13-14H,4-7,9-11H2,1H3,(H,24,29)/t13-,14?/m0/s1
InChIKeyMTJJAEOPVMVVFB-LSLKUGRBSA-N
XLogP2.53
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 52.53
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'}

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Related Compounds

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
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
tert-butyl N-[[3-[3-fluoro-4-[4-(2-methylsulfanylacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 72519228
N-[[(5S)-3-[4-(4-ethanethioylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 10180722
tert-butyl 4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 89302584
ethyl 4-[2-fluoro-4-[2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 22140974
N-[[3-[4-[4-(2-aminosulfanylacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 87832819
O-methyl 4-[4-[5-[[(2,2-dichloroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbothioate
CID 89305750
N-[[3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylbutanethioamide
CID 22140937
2,2,2-trideuterio-N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 171381822
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556
N-[[(5S)-3-[4-[4-(cyclopropanecarbothioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 10388325

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[[(5S)-3-[4-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?
The IUPAC name of S-methyl N-[[(5S)-3-[4-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate (CID 87520045) is S-methyl N-[[(5S)-3-[4-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate.
What is the SMILES notation for S-methyl N-[[(5S)-3-[4-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?
The canonical SMILES for S-methyl N-[[(5S)-3-[4-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate is CSC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C4CC4(F)F)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of S-methyl N-[[(5S)-3-[4-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?
The InChIKey is MTJJAEOPVMVVFB-LSLKUGRBSA-N. The full InChI is InChI=1S/C20H23F3N4O4S/c1-32-18(29)24-10-13-11-27(19(30)31-13)12-2-3-16(15(21)8-12)25-4-6-26(7-5-25)17(28)14-9-20(14,22)23/h2-3,8,13-14H,4-7,9-11H2,1H3,(H,24,29)/t13-,14?/m0/s1.
What are the key properties of S-methyl N-[[(5S)-3-[4-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?
S-methyl N-[[(5S)-3-[4-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate has a molecular weight of 472.49 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[[(5S)-3-[4-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate is sourced from PubChem (CID 87520045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).