methyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N,6-dicyano-3-azabicyclo[3.1.0]hexane-3-carboximidothioate

C21H22N6O3S — CID 11293538

IUPACmethyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N,6-dicyano-3-azabicyclo[3.1.0]hexane-3-carboximidothioate
SMILESCS/C(=N\C#N)N1C[C@@H]2[C@H](C1)C2(C#N)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1
InChIInChI=1S/C21H22N6O3S/c1-13(28)24-7-16-8-27(20(29)30-16)15-5-3-14(4-6-15)21(11-22)17-9-26(10-18(17)21)19(31-2)25-12-23/h3-6,16-18H,7-10H2,1-2H3,(H,24,28)/b25-19-/t16-,17-,18+,21?/m0/s1
InChIKeyMQXCRMQGZAPEQR-DFXKHTADSA-N
MW438.51 g/mol
LogP1.67
Rot. Bonds4

About methyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N,6-dicyano-3-azabicyclo[3.1.0]hexane-3-carboximidothioate

methyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N,6-dicyano-3-azabicyclo[3.1.0]hexane-3-carboximidothioate (PubChem CID 11293538) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is methyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N,6-dicyano-3-azabicyclo[3.1.0]hexane-3-carboximidothioate.

Molecular Properties

Compound Namemethyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N,6-dicyano-3-azabicyclo[3.1.0]hexane-3-carboximidothioate
PubChem CID11293538
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Namemethyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N,6-dicyano-3-azabicyclo[3.1.0]hexane-3-carboximidothioate
SMILESCS/C(=N\C#N)N1C[C@@H]2[C@H](C1)C2(C#N)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1
InChIInChI=1S/C21H22N6O3S/c1-13(28)24-7-16-8-27(20(29)30-16)15-5-3-14(4-6-15)21(11-22)17-9-26(10-18(17)21)19(31-2)25-12-23/h3-6,16-18H,7-10H2,1-2H3,(H,24,28)/b25-19-/t16-,17-,18+,21?/m0/s1
InChIKeyMQXCRMQGZAPEQR-DFXKHTADSA-N
XLogP1.67
TPSA121.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N,6-dicyano-3-azabicyclo[3.1.0]hexane-3-carboximidothioate with MolForge

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Related Compounds

N-[[(5S)-3-[4-[(1R,5S)-6-cyano-3-(2-hydroxyacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11463670
N-[[(5S)-3-[4-[(1S,5R)-6-cyano-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11772613
N-[[(5R)-3-[4-(hydroxymethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 54472628
N-[[3-[4-[5-(1-cyanocyclopropyl)-2-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 73095812
N-[[3-[4-(3-acetyl-3-azabicyclo[3.1.0]hexan-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 75305852
N-[[3-[4-(2-hydroxyethylsulfanyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 14011393
but-2-yne;ethane;N-[[(5S)-2-oxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]acetamide
CID 90796180
N-[[(5R)-3-[4-(1-hydroxyethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 151762391
N-[[3-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68698825
N-[[3-[4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67981345
N-[[3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 20666078
N-[[2-oxo-3-(4-piperazin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462605

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N,6-dicyano-3-azabicyclo[3.1.0]hexane-3-carboximidothioate?
The IUPAC name of methyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N,6-dicyano-3-azabicyclo[3.1.0]hexane-3-carboximidothioate (CID 11293538) is methyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N,6-dicyano-3-azabicyclo[3.1.0]hexane-3-carboximidothioate.
What is the SMILES notation for methyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N,6-dicyano-3-azabicyclo[3.1.0]hexane-3-carboximidothioate?
The canonical SMILES for methyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N,6-dicyano-3-azabicyclo[3.1.0]hexane-3-carboximidothioate is CS/C(=N\C#N)N1C[C@@H]2[C@H](C1)C2(C#N)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1.
What is the InChIKey of methyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N,6-dicyano-3-azabicyclo[3.1.0]hexane-3-carboximidothioate?
The InChIKey is MQXCRMQGZAPEQR-DFXKHTADSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-13(28)24-7-16-8-27(20(29)30-16)15-5-3-14(4-6-15)21(11-22)17-9-26(10-18(17)21)19(31-2)25-12-23/h3-6,16-18H,7-10H2,1-2H3,(H,24,28)/b25-19-/t16-,17-,18+,21?/m0/s1.
What are the key properties of methyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N,6-dicyano-3-azabicyclo[3.1.0]hexane-3-carboximidothioate?
methyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N,6-dicyano-3-azabicyclo[3.1.0]hexane-3-carboximidothioate has a molecular weight of 438.51 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N,6-dicyano-3-azabicyclo[3.1.0]hexane-3-carboximidothioate is sourced from PubChem (CID 11293538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).