1-(dimethylamino)-1-[[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea

C20H23FN4O3S — CID 135351769

IUPAC1-(dimethylamino)-1-[[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea
SMILESCSc1ccc(-c2ccc(N3C[C@@H](CN(C(N)=O)N(C)C)OC3=O)cc2F)cc1
InChIInChI=1S/C20H23FN4O3S/c1-23(2)25(19(22)26)12-15-11-24(20(27)28-15)14-6-9-17(18(21)10-14)13-4-7-16(29-3)8-5-13/h4-10,15H,11-12H2,1-3H3,(H2,22,26)/t15-/m0/s1
InChIKeyBRJXUGQVJWUSDZ-HNNXBMFYSA-N
MW418.49 g/mol
LogP3.40
Rot. Bonds6

About 1-(dimethylamino)-1-[[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea

1-(dimethylamino)-1-[[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea (PubChem CID 135351769) has the molecular formula C20H23FN4O3S and a molecular weight of 418.49 g/mol. Its IUPAC name is 1-(dimethylamino)-1-[[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(dimethylamino)-1-[[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea
PubChem CID135351769
Molecular FormulaC20H23FN4O3S
Molecular Weight418.49 g/mol
Exact Mass418.15
IUPAC Name1-(dimethylamino)-1-[[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea
SMILESCSc1ccc(-c2ccc(N3C[C@@H](CN(C(N)=O)N(C)C)OC3=O)cc2F)cc1
InChIInChI=1S/C20H23FN4O3S/c1-23(2)25(19(22)26)12-15-11-24(20(27)28-15)14-6-9-17(18(21)10-14)13-4-7-16(29-3)8-5-13/h4-10,15H,11-12H2,1-3H3,(H2,22,26)/t15-/m0/s1
InChIKeyBRJXUGQVJWUSDZ-HNNXBMFYSA-N
XLogP3.40
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[[3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea
CID 129071137
4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzamide
CID 158273364
(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one;methyl 3-[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 157352666
N-(aminomethylidene)-N'-[[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]methanimidamide
CID 145300095
N-(aminomethylidene)-N'-[[3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]methanimidamide
CID 145300114
3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-5-(tetrazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 129071148
N-[[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]imidazole-1-carboxamide
CID 129071224
ethane;N-[[3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]imidazole-1-carboxamide
CID 145297554
(5S)-5-ethyl-3-[4-(4-ethylphenyl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 59264706
N'-[amino(methyl)amino]-5-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyridine-2-carboximidamide
CID 145042320
N-[[3-[4-(4-carbamimidoylphenyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69098860
2-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl-methylamino]acetamide
CID 11407714

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-1-[[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea?
The IUPAC name of 1-(dimethylamino)-1-[[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea (CID 135351769) is 1-(dimethylamino)-1-[[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea.
What is the SMILES notation for 1-(dimethylamino)-1-[[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea?
The canonical SMILES for 1-(dimethylamino)-1-[[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea is CSc1ccc(-c2ccc(N3C[C@@H](CN(C(N)=O)N(C)C)OC3=O)cc2F)cc1.
What is the InChIKey of 1-(dimethylamino)-1-[[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea?
The InChIKey is BRJXUGQVJWUSDZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23FN4O3S/c1-23(2)25(19(22)26)12-15-11-24(20(27)28-15)14-6-9-17(18(21)10-14)13-4-7-16(29-3)8-5-13/h4-10,15H,11-12H2,1-3H3,(H2,22,26)/t15-/m0/s1.
What are the key properties of 1-(dimethylamino)-1-[[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea?
1-(dimethylamino)-1-[[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea has a molecular weight of 418.49 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-1-[[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea is sourced from PubChem (CID 135351769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).