O-methyl 3-[(5S)-3-[4-(1,3-dioxo-2-pyridin-4-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate

C24H25FN6O5S — CID 146926195

IUPACO-methyl 3-[(5S)-3-[4-(1,3-dioxo-2-pyridin-4-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
SMILESCOC(=S)CC[C@H]1CN(c2ccc(N3CCn4c(=O)n(-c5ccncc5)c(=O)n4CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C24H25FN6O5S/c1-35-21(37)5-3-18-15-28(24(34)36-18)17-2-4-20(19(25)14-17)27-10-12-29-22(32)31(16-6-8-26-9-7-16)23(33)30(29)13-11-27/h2,4,6-9,14,18H,3,5,10-13,15H2,1H3/t18-/m0/s1
InChIKeyAECWVQPFPNWSEK-SFHVURJKSA-N
MW528.57 g/mol
LogP1.93
Rot. Bonds6

About O-methyl 3-[(5S)-3-[4-(1,3-dioxo-2-pyridin-4-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate

O-methyl 3-[(5S)-3-[4-(1,3-dioxo-2-pyridin-4-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate (PubChem CID 146926195) has the molecular formula C24H25FN6O5S and a molecular weight of 528.57 g/mol. Its IUPAC name is O-methyl 3-[(5S)-3-[4-(1,3-dioxo-2-pyridin-4-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate.

Molecular Properties

Compound NameO-methyl 3-[(5S)-3-[4-(1,3-dioxo-2-pyridin-4-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
PubChem CID146926195
Molecular FormulaC24H25FN6O5S
Molecular Weight528.57 g/mol
Exact Mass528.16
IUPAC NameO-methyl 3-[(5S)-3-[4-(1,3-dioxo-2-pyridin-4-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
SMILESCOC(=S)CC[C@H]1CN(c2ccc(N3CCn4c(=O)n(-c5ccncc5)c(=O)n4CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C24H25FN6O5S/c1-35-21(37)5-3-18-15-28(24(34)36-18)17-2-4-20(19(25)14-17)27-10-12-29-22(32)31(16-6-8-26-9-7-16)23(33)30(29)13-11-27/h2,4,6-9,14,18H,3,5,10-13,15H2,1H3/t18-/m0/s1
InChIKeyAECWVQPFPNWSEK-SFHVURJKSA-N
XLogP1.93
TPSA103.83 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze O-methyl 3-[(5S)-3-[4-(1,3-dioxo-2-pyridin-4-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate with MolForge

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Related Compounds

O-methyl 3-[(5S)-3-[3-fluoro-4-(8-oxo-1,3,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-trien-12-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
CID 162257180
O-methyl 4-[2-fluoro-4-[(5S)-5-(3-methoxy-3-sulfanylidenepropyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbothioate
CID 58361802
(5S)-3-[3-fluoro-4-[2-(pyridine-4-carbothioyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 148672305
methyl 2-[5-[2-fluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepan-2-yl]acetate
CID 157386542
(5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3-fluoro-4-[2-(pyridin-4-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 146768212
methyl 3-[(5S)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 157229886
methyl 3-[(5S)-3-[3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 149052775
2-(4-aminophenyl)-7-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepine-1,3-dione
CID 157419259
(5S)-3-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 158399329
methyl 3-[(5S)-3-[3-fluoro-4-[4-[2-(pyridine-3-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 58459522
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 58372627
(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 O-methyl 3-[(5S)-3-[4-(1,3-dioxo-2-pyridin-4-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate?
The IUPAC name of O-methyl 3-[(5S)-3-[4-(1,3-dioxo-2-pyridin-4-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate (CID 146926195) is O-methyl 3-[(5S)-3-[4-(1,3-dioxo-2-pyridin-4-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate.
What is the SMILES notation for O-methyl 3-[(5S)-3-[4-(1,3-dioxo-2-pyridin-4-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate?
The canonical SMILES for O-methyl 3-[(5S)-3-[4-(1,3-dioxo-2-pyridin-4-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate is COC(=S)CC[C@H]1CN(c2ccc(N3CCn4c(=O)n(-c5ccncc5)c(=O)n4CC3)c(F)c2)C(=O)O1.
What is the InChIKey of O-methyl 3-[(5S)-3-[4-(1,3-dioxo-2-pyridin-4-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate?
The InChIKey is AECWVQPFPNWSEK-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25FN6O5S/c1-35-21(37)5-3-18-15-28(24(34)36-18)17-2-4-20(19(25)14-17)27-10-12-29-22(32)31(16-6-8-26-9-7-16)23(33)30(29)13-11-27/h2,4,6-9,14,18H,3,5,10-13,15H2,1H3/t18-/m0/s1.
What are the key properties of O-methyl 3-[(5S)-3-[4-(1,3-dioxo-2-pyridin-4-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate?
O-methyl 3-[(5S)-3-[4-(1,3-dioxo-2-pyridin-4-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate has a molecular weight of 528.57 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 3-[(5S)-3-[4-(1,3-dioxo-2-pyridin-4-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate is sourced from PubChem (CID 146926195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).