ethane;N-[[3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]imidazole-1-carboxamide

C27H37FN4O3S — CID 145297554

IUPACethane;N-[[3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]imidazole-1-carboxamide
SMILESCC.CC.CC.CSc1ccc(-c2ccc(N3CC(CNC(=O)n4ccnc4)OC3=O)cc2F)cc1
InChIInChI=1S/C21H19FN4O3S.3C2H6/c1-30-17-5-2-14(3-6-17)18-7-4-15(10-19(18)22)26-12-16(29-21(26)28)11-24-20(27)25-9-8-23-13-25;3*1-2/h2-10,13,16H,11-12H2,1H3,(H,24,27);3*1-2H3
InChIKeyPQWGHXOPFHLWND-UHFFFAOYSA-N
MW516.68 g/mol
LogP7.07
Rot. Bonds5

About ethane;N-[[3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]imidazole-1-carboxamide

ethane;N-[[3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]imidazole-1-carboxamide (PubChem CID 145297554) has the molecular formula C27H37FN4O3S and a molecular weight of 516.68 g/mol. Its IUPAC name is ethane;N-[[3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]imidazole-1-carboxamide.

Molecular Properties

Compound Nameethane;N-[[3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]imidazole-1-carboxamide
PubChem CID145297554
Molecular FormulaC27H37FN4O3S
Molecular Weight516.68 g/mol
Exact Mass516.26
IUPAC Nameethane;N-[[3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]imidazole-1-carboxamide
SMILESCC.CC.CC.CSc1ccc(-c2ccc(N3CC(CNC(=O)n4ccnc4)OC3=O)cc2F)cc1
InChIInChI=1S/C21H19FN4O3S.3C2H6/c1-30-17-5-2-14(3-6-17)18-7-4-15(10-19(18)22)26-12-16(29-21(26)28)11-24-20(27)25-9-8-23-13-25;3*1-2/h2-10,13,16H,11-12H2,1H3,(H,24,27);3*1-2H3
InChIKeyPQWGHXOPFHLWND-UHFFFAOYSA-N
XLogP7.07
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]imidazole-1-carboxamide
CID 129071224
1-ethyl-3-[[3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea
CID 129071137
N-[[3-(3-fluoro-4-pyridin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10381901
N-[[3-[3-fluoro-4-[3-fluoro-4-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11719247
strontium;N-[[(5S)-3-[3-fluoro-4-(4-methanidylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;hydride
CID 173478166
3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-5-(tetrazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 129071148
N-[[3-[3-fluoro-4-[4-[(5-methylimidazol-1-yl)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22274175
1-(dimethylamino)-1-[[(5S)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea
CID 135351769
(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-[[3-[4-(4-cyanophenyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69098886
N-[[3-[3-fluoro-4-(4-isocyanophenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23404253
N-[[(5S)-3-[3-fluoro-4-[6-(1,2,4-triazol-1-ylmethyl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11304419

Frequently Asked Questions

What is the IUPAC name of ethane;N-[[3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]imidazole-1-carboxamide?
The IUPAC name of ethane;N-[[3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]imidazole-1-carboxamide (CID 145297554) is ethane;N-[[3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]imidazole-1-carboxamide.
What is the SMILES notation for ethane;N-[[3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]imidazole-1-carboxamide?
The canonical SMILES for ethane;N-[[3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]imidazole-1-carboxamide is CC.CC.CC.CSc1ccc(-c2ccc(N3CC(CNC(=O)n4ccnc4)OC3=O)cc2F)cc1.
What is the InChIKey of ethane;N-[[3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]imidazole-1-carboxamide?
The InChIKey is PQWGHXOPFHLWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S.3C2H6/c1-30-17-5-2-14(3-6-17)18-7-4-15(10-19(18)22)26-12-16(29-21(26)28)11-24-20(27)25-9-8-23-13-25;3*1-2/h2-10,13,16H,11-12H2,1H3,(H,24,27);3*1-2H3.
What are the key properties of ethane;N-[[3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]imidazole-1-carboxamide?
ethane;N-[[3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]imidazole-1-carboxamide has a molecular weight of 516.68 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[[3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]imidazole-1-carboxamide is sourced from PubChem (CID 145297554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).