tert-butyl N-azido-N-[2-[4-[2-fluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-sulfanylideneethyl]carbamate

C21H28FN7O4S — CID 91574803

IUPACtert-butyl N-azido-N-[2-[4-[2-fluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-sulfanylideneethyl]carbamate
SMILESC[C@H]1CN(c2ccc(N3CCN(C(=S)CN(N=[N+]=[N-])C(=O)OC(C)(C)C)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H28FN7O4S/c1-14-12-28(19(30)32-14)15-5-6-17(16(22)11-15)26-7-9-27(10-8-26)18(34)13-29(25-24-23)20(31)33-21(2,3)4/h5-6,11,14H,7-10,12-13H2,1-4H3/t14-/m0/s1
InChIKeyRBBMHCYDHWNSKZ-AWEZNQCLSA-N
MW493.57 g/mol
LogP4.08
Rot. Bonds5

About tert-butyl N-azido-N-[2-[4-[2-fluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-sulfanylideneethyl]carbamate

tert-butyl N-azido-N-[2-[4-[2-fluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-sulfanylideneethyl]carbamate (PubChem CID 91574803) has the molecular formula C21H28FN7O4S and a molecular weight of 493.57 g/mol. Its IUPAC name is tert-butyl N-azido-N-[2-[4-[2-fluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-sulfanylideneethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-azido-N-[2-[4-[2-fluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-sulfanylideneethyl]carbamate
PubChem CID91574803
Molecular FormulaC21H28FN7O4S
Molecular Weight493.57 g/mol
Exact Mass493.19
IUPAC Nametert-butyl N-azido-N-[2-[4-[2-fluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-sulfanylideneethyl]carbamate
SMILESC[C@H]1CN(c2ccc(N3CCN(C(=S)CN(N=[N+]=[N-])C(=O)OC(C)(C)C)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H28FN7O4S/c1-14-12-28(19(30)32-14)15-5-6-17(16(22)11-15)26-7-9-27(10-8-26)18(34)13-29(25-24-23)20(31)33-21(2,3)4/h5-6,11,14H,7-10,12-13H2,1-4H3/t14-/m0/s1
InChIKeyRBBMHCYDHWNSKZ-AWEZNQCLSA-N
XLogP4.08
TPSA114.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.08
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': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 89302584
3-[4-[2-fluoro-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]piperazin-1-yl]-3-oxopropanenitrile
CID 91333572
tert-butyl 4-[2-fluoro-4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 21462626
N-[[3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylbutanethioamide
CID 22140937
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-(2-aminoethanethioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 10049961
O-methyl 4-[4-[5-[[(2,2-dichloroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbothioate
CID 89305750
ethyl 4-[2-fluoro-4-[2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 22140974
methyl N-[(3R,4R)-1-[2-fluoro-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]-4-methylpyrrolidin-3-yl]carbamate
CID 173302482
N-[[3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylbutanethioamide
CID 18619374
ethyl 4-[2-fluoro-4-[5-[(2-methylbutanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 22141020
N-[[(5S)-3-[4-(4-ethanethioylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 10180722

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-azido-N-[2-[4-[2-fluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-sulfanylideneethyl]carbamate?
The IUPAC name of tert-butyl N-azido-N-[2-[4-[2-fluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-sulfanylideneethyl]carbamate (CID 91574803) is tert-butyl N-azido-N-[2-[4-[2-fluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-sulfanylideneethyl]carbamate.
What is the SMILES notation for tert-butyl N-azido-N-[2-[4-[2-fluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-sulfanylideneethyl]carbamate?
The canonical SMILES for tert-butyl N-azido-N-[2-[4-[2-fluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-sulfanylideneethyl]carbamate is C[C@H]1CN(c2ccc(N3CCN(C(=S)CN(N=[N+]=[N-])C(=O)OC(C)(C)C)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of tert-butyl N-azido-N-[2-[4-[2-fluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-sulfanylideneethyl]carbamate?
The InChIKey is RBBMHCYDHWNSKZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H28FN7O4S/c1-14-12-28(19(30)32-14)15-5-6-17(16(22)11-15)26-7-9-27(10-8-26)18(34)13-29(25-24-23)20(31)33-21(2,3)4/h5-6,11,14H,7-10,12-13H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl N-azido-N-[2-[4-[2-fluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-sulfanylideneethyl]carbamate?
tert-butyl N-azido-N-[2-[4-[2-fluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-sulfanylideneethyl]carbamate has a molecular weight of 493.57 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-azido-N-[2-[4-[2-fluoro-4-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-sulfanylideneethyl]carbamate is sourced from PubChem (CID 91574803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).