O-methyl N-[[(5S)-2-oxo-3-[4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate

C18H21N5O3S — CID 45139159

IUPACO-methyl N-[[(5S)-2-oxo-3-[4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate
SMILESC#CCN1CCN(c2ccc(N3C[C@H](CNC(=S)OC)OC3=O)cc2)C=N1
InChIInChI=1S/C18H21N5O3S/c1-3-8-22-10-9-21(13-20-22)14-4-6-15(7-5-14)23-12-16(26-18(23)24)11-19-17(27)25-2/h1,4-7,13,16H,8-12H2,2H3,(H,19,27)/t16-/m0/s1
InChIKeyYEKVGISJVRHOIR-INIZCTEOSA-N
MW387.47 g/mol
LogP1.23
Rot. Bonds5

About O-methyl N-[[(5S)-2-oxo-3-[4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate

O-methyl N-[[(5S)-2-oxo-3-[4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate (PubChem CID 45139159) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is O-methyl N-[[(5S)-2-oxo-3-[4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[[(5S)-2-oxo-3-[4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate
PubChem CID45139159
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC NameO-methyl N-[[(5S)-2-oxo-3-[4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate
SMILESC#CCN1CCN(c2ccc(N3C[C@H](CNC(=S)OC)OC3=O)cc2)C=N1
InChIInChI=1S/C18H21N5O3S/c1-3-8-22-10-9-21(13-20-22)14-4-6-15(7-5-14)23-12-16(26-18(23)24)11-19-17(27)25-2/h1,4-7,13,16H,8-12H2,2H3,(H,19,27)/t16-/m0/s1
InChIKeyYEKVGISJVRHOIR-INIZCTEOSA-N
XLogP1.23
TPSA69.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze O-methyl N-[[(5S)-2-oxo-3-[4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-methyl N-[[3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 75095692
O-methyl N-[[(5S)-3-[3-fluoro-4-[1-(2-oxopropanoyl)-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 45139015
O-methyl N-[[(5S)-2-oxo-3-(6-piperazin-1-yl-3-pyridinyl)-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 11552073
2,2-dichloro-N-[[3-[4-[1-(cyanomethyl)-5,6-dihydro-1,2,4-triazin-4-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 75096277
O-methyl N-[[(5S)-2-oxo-3-[6-[4-(thiophene-2-carbothioyl)piperazin-1-yl]-3-pyridinyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 11352030
N-[[3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 75095689
[(5S)-3-[4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 142669217
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-oxo-3-(4-pyridin-4-ylphenyl)-1,3-oxazolidin-5-yl]methylthiourea
CID 85054920
2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-(1-prop-2-enyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 143963459
[(5S)-3-(4-ethoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 139799629
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

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[[(5S)-2-oxo-3-[4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate?
The IUPAC name of O-methyl N-[[(5S)-2-oxo-3-[4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate (CID 45139159) is O-methyl N-[[(5S)-2-oxo-3-[4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate.
What is the SMILES notation for O-methyl N-[[(5S)-2-oxo-3-[4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate?
The canonical SMILES for O-methyl N-[[(5S)-2-oxo-3-[4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate is C#CCN1CCN(c2ccc(N3C[C@H](CNC(=S)OC)OC3=O)cc2)C=N1.
What is the InChIKey of O-methyl N-[[(5S)-2-oxo-3-[4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate?
The InChIKey is YEKVGISJVRHOIR-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-3-8-22-10-9-21(13-20-22)14-4-6-15(7-5-14)23-12-16(26-18(23)24)11-19-17(27)25-2/h1,4-7,13,16H,8-12H2,2H3,(H,19,27)/t16-/m0/s1.
What are the key properties of O-methyl N-[[(5S)-2-oxo-3-[4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate?
O-methyl N-[[(5S)-2-oxo-3-[4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate has a molecular weight of 387.47 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[[(5S)-2-oxo-3-[4-(1-prop-2-ynyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate is sourced from PubChem (CID 45139159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).