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

C20H29F2N5O4S — CID 159929511

IUPACmethane;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
SMILESC.CCC(=O)N1CCN(c2c(F)cc(N3C[C@H](CNC(=S)OC)OC3=O)cc2F)CCN1
InChIInChI=1S/C19H25F2N5O4S.CH4/c1-3-16(27)26-7-6-24(5-4-23-26)17-14(20)8-12(9-15(17)21)25-11-13(30-19(25)28)10-22-18(31)29-2;/h8-9,13,23H,3-7,10-11H2,1-2H3,(H,22,31);1H4/t13-;/m0./s1
InChIKeyNZLOXFKWGGODRY-ZOWNYOTGSA-N
MW473.55 g/mol
LogP2.01
Rot. Bonds5

About 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

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 (PubChem CID 159929511) has the molecular formula C20H29F2N5O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethane;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
PubChem CID159929511
Molecular FormulaC20H29F2N5O4S
Molecular Weight473.55 g/mol
Exact Mass473.19
IUPAC Namemethane;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
SMILESC.CCC(=O)N1CCN(c2c(F)cc(N3C[C@H](CNC(=S)OC)OC3=O)cc2F)CCN1
InChIInChI=1S/C19H25F2N5O4S.CH4/c1-3-16(27)26-7-6-24(5-4-23-26)17-14(20)8-12(9-15(17)21)25-11-13(30-19(25)28)10-22-18(31)29-2;/h8-9,13,23H,3-7,10-11H2,1-2H3,(H,22,31);1H4/t13-;/m0./s1
InChIKeyNZLOXFKWGGODRY-ZOWNYOTGSA-N
XLogP2.01
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
O-methyl N-[[(5S)-3-[3,5-difluoro-4-[1-(1,2-oxazol-3-ylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 25255047
O-methyl N-[[(5S)-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 18713317
O-methyl N-[[3-[4-[4-(chloromethylsulfonyl)piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 57479688
[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
O-methyl N-[[3-[3,5-difluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 21026269
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
(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 71043902
5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,3,4-thiadiazol-2-yl)-1,2,5-triazepane-1-carboxamide;methane
CID 159136912
N-[[3-[4-(4-ethylsulfonylpiperazin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanethioamide
CID 22140975
4-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-triazepane-1-carbonyl]benzoic acid
CID 76698929

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CCC(=O)N1CCN(c2c(F)cc(N3C[C@H](CNC(=S)OC)OC3=O)cc2F)CCN1.
What is the InChIKey of 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?
The InChIKey is NZLOXFKWGGODRY-ZOWNYOTGSA-N. The full InChI is InChI=1S/C19H25F2N5O4S.CH4/c1-3-16(27)26-7-6-24(5-4-23-26)17-14(20)8-12(9-15(17)21)25-11-13(30-19(25)28)10-22-18(31)29-2;/h8-9,13,23H,3-7,10-11H2,1-2H3,(H,22,31);1H4/t13-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 473.55 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159929511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).