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

C22H34F2N6O4S — CID 159380340

IUPACmethane;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
SMILESC.COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)[C@@H](N)C(C)C)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H30F2N6O4S.CH4/c1-12(2)17(24)19(30)29-7-6-27(5-4-26-29)18-15(22)8-13(9-16(18)23)28-11-14(33-21(28)31)10-25-20(34)32-3;/h8-9,12,14,17,26H,4-7,10-11,24H2,1-3H3,(H,25,34);1H4/t14-,17-;/m0./s1
InChIKeyLKVCIFSWXYSGQY-RVXRQPKJSA-N
MW516.62 g/mol
LogP1.58
Rot. Bonds6

About 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

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 (PubChem CID 159380340) has the molecular formula C22H34F2N6O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethane;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
PubChem CID159380340
Molecular FormulaC22H34F2N6O4S
Molecular Weight516.62 g/mol
Exact Mass516.23
IUPAC Namemethane;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
SMILESC.COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)[C@@H](N)C(C)C)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H30F2N6O4S.CH4/c1-12(2)17(24)19(30)29-7-6-27(5-4-26-29)18-15(22)8-13(9-16(18)23)28-11-14(33-21(28)31)10-25-20(34)32-3;/h8-9,12,14,17,26H,4-7,10-11,24H2,1-3H3,(H,25,34);1H4/t14-,17-;/m0./s1
InChIKeyLKVCIFSWXYSGQY-RVXRQPKJSA-N
XLogP1.58
TPSA112.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[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 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-[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-[[(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
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
[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
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
N-[[3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide
CID 18619390
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
methyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 143999626
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)[C@@H](N)C(C)C)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of 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?
The InChIKey is LKVCIFSWXYSGQY-RVXRQPKJSA-N. The full InChI is InChI=1S/C21H30F2N6O4S.CH4/c1-12(2)17(24)19(30)29-7-6-27(5-4-26-29)18-15(22)8-13(9-16(18)23)28-11-14(33-21(28)31)10-25-20(34)32-3;/h8-9,12,14,17,26H,4-7,10-11,24H2,1-3H3,(H,25,34);1H4/t14-,17-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 516.62 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159380340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).