2-[[5-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-oxadiazepane-2-carbonyl]amino]-1,3-thiazole-4-carboxylic acid

C19H20F2N6O6S — CID 89072885

IUPAC2-[[5-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-oxadiazepane-2-carbonyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESNC[C@H]1CN(c2cc(F)c(N3CCON(C(=O)Nc4nc(C(=O)O)cs4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H20F2N6O6S/c20-12-5-10(26-8-11(7-22)33-19(26)31)6-13(21)15(12)25-1-2-27(32-4-3-25)18(30)24-17-23-14(9-34-17)16(28)29/h5-6,9,11H,1-4,7-8,22H2,(H,28,29)(H,23,24,30)/t11-/m0/s1
InChIKeyMDKBJOOEKQLFHX-NSHDSACASA-N
MW498.47 g/mol
LogP1.69
Rot. Bonds5

About 2-[[5-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-oxadiazepane-2-carbonyl]amino]-1,3-thiazole-4-carboxylic acid

2-[[5-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-oxadiazepane-2-carbonyl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 89072885) has the molecular formula C19H20F2N6O6S and a molecular weight of 498.47 g/mol. Its IUPAC name is 2-[[5-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-oxadiazepane-2-carbonyl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[5-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-oxadiazepane-2-carbonyl]amino]-1,3-thiazole-4-carboxylic acid
PubChem CID89072885
Molecular FormulaC19H20F2N6O6S
Molecular Weight498.47 g/mol
Exact Mass498.11
IUPAC Name2-[[5-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-oxadiazepane-2-carbonyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESNC[C@H]1CN(c2cc(F)c(N3CCON(C(=O)Nc4nc(C(=O)O)cs4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H20F2N6O6S/c20-12-5-10(26-8-11(7-22)33-19(26)31)6-13(21)15(12)25-1-2-27(32-4-3-25)18(30)24-17-23-14(9-34-17)16(28)29/h5-6,9,11H,1-4,7-8,22H2,(H,28,29)(H,23,24,30)/t11-/m0/s1
InChIKeyMDKBJOOEKQLFHX-NSHDSACASA-N
XLogP1.69
TPSA150.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[5-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-oxadiazepane-2-carbonyl]amino]-1,3-thiazole-4-carboxylic acid 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

(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 89067473
N-cyclopropyl-5-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepane-2-carboxamide
CID 159158800
N-(1,3-benzoxazol-2-yl)-5-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepane-2-carboxamide
CID 146998971
O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-(hydroxycarbamoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
CID 160913141
methane;O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-[(6-methoxypyrimidin-4-yl)carbamoyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
CID 159756187
5-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,5-oxadiazepane-2-carboxamide
CID 89072899
5-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,5-oxadiazepane-2-carboxamide
CID 158418053
methane;O-methyl 3-[(5S)-3-[4-[2-[5-[2,6-difluoro-4-[(5S)-5-(3-methoxy-3-sulfanylidenepropyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepane-2-carbonyl]-1,2,5-oxadiazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
CID 159765123
(5S)-3-[3,5-difluoro-4-[2-(4-fluorobutanoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 161202931
5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-methyl-1,2,5-oxadiazepane-2-carboxamide
CID 59531433
5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(4-methylpiperazin-1-yl)-1,2,5-oxadiazepane-2-carboxamide
CID 76699342
(5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-(2-hydroxyacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 89072837

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-oxadiazepane-2-carbonyl]amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[5-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-oxadiazepane-2-carbonyl]amino]-1,3-thiazole-4-carboxylic acid (CID 89072885) is 2-[[5-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-oxadiazepane-2-carbonyl]amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[5-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-oxadiazepane-2-carbonyl]amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[5-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-oxadiazepane-2-carbonyl]amino]-1,3-thiazole-4-carboxylic acid is NC[C@H]1CN(c2cc(F)c(N3CCON(C(=O)Nc4nc(C(=O)O)cs4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of 2-[[5-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-oxadiazepane-2-carbonyl]amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MDKBJOOEKQLFHX-NSHDSACASA-N. The full InChI is InChI=1S/C19H20F2N6O6S/c20-12-5-10(26-8-11(7-22)33-19(26)31)6-13(21)15(12)25-1-2-27(32-4-3-25)18(30)24-17-23-14(9-34-17)16(28)29/h5-6,9,11H,1-4,7-8,22H2,(H,28,29)(H,23,24,30)/t11-/m0/s1.
What are the key properties of 2-[[5-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-oxadiazepane-2-carbonyl]amino]-1,3-thiazole-4-carboxylic acid?
2-[[5-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-oxadiazepane-2-carbonyl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 498.47 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-1,2,5-oxadiazepane-2-carbonyl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 89072885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).