[2-[5-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepan-1-yl]-2-oxoethyl] 2-[2-(2-methoxyethoxy)ethoxy]acetate

C25H36FN5O9S — CID 25252858

IUPAC[2-[5-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepan-1-yl]-2-oxoethyl] 2-[2-(2-methoxyethoxy)ethoxy]acetate
SMILESCOCCOCCOCC(=O)OCC(=O)N1CCN(c2ccc(N3C[C@H](CNC(=S)OC)OC3=O)cc2F)CCN1
InChIInChI=1S/C25H36FN5O9S/c1-35-9-10-37-11-12-38-17-23(33)39-16-22(32)31-8-7-29(6-5-28-31)21-4-3-18(13-20(21)26)30-15-19(40-25(30)34)14-27-24(41)36-2/h3-4,13,19,28H,5-12,14-17H2,1-2H3,(H,27,41)/t19-/m0/s1
InChIKeyUJBWSPYBQHSSRB-IBGZPJMESA-N
MW601.65 g/mol
LogP0.05
Rot. Bonds14

About [2-[5-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepan-1-yl]-2-oxoethyl] 2-[2-(2-methoxyethoxy)ethoxy]acetate

[2-[5-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepan-1-yl]-2-oxoethyl] 2-[2-(2-methoxyethoxy)ethoxy]acetate (PubChem CID 25252858) has the molecular formula C25H36FN5O9S and a molecular weight of 601.65 g/mol. Its IUPAC name is [2-[5-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepan-1-yl]-2-oxoethyl] 2-[2-(2-methoxyethoxy)ethoxy]acetate.

Molecular Properties

Compound Name[2-[5-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepan-1-yl]-2-oxoethyl] 2-[2-(2-methoxyethoxy)ethoxy]acetate
PubChem CID25252858
Molecular FormulaC25H36FN5O9S
Molecular Weight601.65 g/mol
Exact Mass601.22
IUPAC Name[2-[5-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepan-1-yl]-2-oxoethyl] 2-[2-(2-methoxyethoxy)ethoxy]acetate
SMILESCOCCOCCOCC(=O)OCC(=O)N1CCN(c2ccc(N3C[C@H](CNC(=S)OC)OC3=O)cc2F)CCN1
InChIInChI=1S/C25H36FN5O9S/c1-35-9-10-37-11-12-38-17-23(33)39-16-22(32)31-8-7-29(6-5-28-31)21-4-3-18(13-20(21)26)30-15-19(40-25(30)34)14-27-24(41)36-2/h3-4,13,19,28H,5-12,14-17H2,1-2H3,(H,27,41)/t19-/m0/s1
InChIKeyUJBWSPYBQHSSRB-IBGZPJMESA-N
XLogP0.05
TPSA140.37 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.65
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2-[5-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepan-1-yl]-2-oxoethyl] 2-[2-(2-methoxyethoxy)ethoxy]acetate with MolForge

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 25252719
methane;O-methyl N-[[(5S)-3-[4-[1-(2-aminoacetyl)-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 158038050
5-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carboxamide
CID 163558720
methane;O-methyl N-[[(5S)-3-[3,5-difluoro-4-(1-propanoyl-1,2,5-triazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 159929511
O-methyl N-[[3-[3-fluoro-4-[1-(2-pyrazin-2-ylethylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 74434928
N-[[(5S)-3-[4-(1-benzoyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 24757581
methane;O-methyl N-[[(5S)-3-[4-[1-[(2S)-2-amino-3-methylbutanoyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 159380340
[2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 2-phenylmethoxyacetate
CID 142653702
O-methyl N-[[3-[3-fluoro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 85140794
2-amino-N-[[(5S)-3-[3-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10251711
ethyl 4-[2-fluoro-4-[2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 22140974
(5S)-3-[4-(1-ethanethioyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 161486839

Frequently Asked Questions

What is the IUPAC name of [2-[5-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepan-1-yl]-2-oxoethyl] 2-[2-(2-methoxyethoxy)ethoxy]acetate?
The IUPAC name of [2-[5-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepan-1-yl]-2-oxoethyl] 2-[2-(2-methoxyethoxy)ethoxy]acetate (CID 25252858) is [2-[5-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepan-1-yl]-2-oxoethyl] 2-[2-(2-methoxyethoxy)ethoxy]acetate.
What is the SMILES notation for [2-[5-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepan-1-yl]-2-oxoethyl] 2-[2-(2-methoxyethoxy)ethoxy]acetate?
The canonical SMILES for [2-[5-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepan-1-yl]-2-oxoethyl] 2-[2-(2-methoxyethoxy)ethoxy]acetate is COCCOCCOCC(=O)OCC(=O)N1CCN(c2ccc(N3C[C@H](CNC(=S)OC)OC3=O)cc2F)CCN1.
What is the InChIKey of [2-[5-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepan-1-yl]-2-oxoethyl] 2-[2-(2-methoxyethoxy)ethoxy]acetate?
The InChIKey is UJBWSPYBQHSSRB-IBGZPJMESA-N. The full InChI is InChI=1S/C25H36FN5O9S/c1-35-9-10-37-11-12-38-17-23(33)39-16-22(32)31-8-7-29(6-5-28-31)21-4-3-18(13-20(21)26)30-15-19(40-25(30)34)14-27-24(41)36-2/h3-4,13,19,28H,5-12,14-17H2,1-2H3,(H,27,41)/t19-/m0/s1.
What are the key properties of [2-[5-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepan-1-yl]-2-oxoethyl] 2-[2-(2-methoxyethoxy)ethoxy]acetate?
[2-[5-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepan-1-yl]-2-oxoethyl] 2-[2-(2-methoxyethoxy)ethoxy]acetate has a molecular weight of 601.65 g/mol, XLogP of 0.05, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[2-fluoro-4-[(5S)-5-[(methoxycarbothioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepan-1-yl]-2-oxoethyl] 2-[2-(2-methoxyethoxy)ethoxy]acetate is sourced from PubChem (CID 25252858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).