N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide

C18H22FN5O5S — CID 12006113

IUPACN'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide
SMILESO=C(NCCCn1ccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H22FN5O5S/c19-14-2-4-15(5-3-14)30(27,28)24-10-11-29-16(24)12-22-18(26)17(25)21-6-1-8-23-9-7-20-13-23/h2-5,7,9,13,16H,1,6,8,10-12H2,(H,21,25)(H,22,26)
InChIKeyVYHFLUPKIDICTR-UHFFFAOYSA-N
MW439.47 g/mol
LogP-0.31
Rot. Bonds8

About N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide

N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide (PubChem CID 12006113) has the molecular formula C18H22FN5O5S and a molecular weight of 439.47 g/mol. Its IUPAC name is N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide.

Molecular Properties

Compound NameN'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide
PubChem CID12006113
Molecular FormulaC18H22FN5O5S
Molecular Weight439.47 g/mol
Exact Mass439.13
IUPAC NameN'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide
SMILESO=C(NCCCn1ccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H22FN5O5S/c19-14-2-4-15(5-3-14)30(27,28)24-10-11-29-16(24)12-22-18(26)17(25)21-6-1-8-23-9-7-20-13-23/h2-5,7,9,13,16H,1,6,8,10-12H2,(H,21,25)(H,22,26)
InChIKeyVYHFLUPKIDICTR-UHFFFAOYSA-N
XLogP-0.31
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(3-imidazol-1-ylpropyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 5811052
N1-(3-(1H-imidazol-1-yl)propyl)-N2-((3-tosyl-1,3-oxazinan-2-yl)methyl)oxalamide
CID 12005797
N1-(3-(1H-imidazol-1-yl)propyl)-N2-((3-((2,5-dimethylphenyl)sulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 12005798
N1-(3-(1H-imidazol-1-yl)propyl)-N2-((3-(phenylsulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 12005844
N1-(3-(1H-imidazol-1-yl)propyl)-N2-((3-((4-chlorophenyl)sulfonyl)oxazolidin-2-yl)methyl)oxalamide
CID 12006021
N1-(3-(1H-imidazol-1-yl)propyl)-N2-((3-((4-fluorophenyl)sulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 16194984
N1-(3-(1H-imidazol-1-yl)propyl)-N2-((3-(mesitylsulfonyl)oxazolidin-2-yl)methyl)oxalamide
CID 16195029
N1-(3-(1H-imidazol-1-yl)propyl)-N2-((3-((4-chlorophenyl)sulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide
CID 12005875
N1-(3-(1H-imidazol-1-yl)propyl)-N2-((3-(phenylsulfonyl)oxazolidin-2-yl)methyl)oxalamide
CID 16187817
N1-(3-(1H-imidazol-1-yl)propyl)-N2-((3-((4-bromophenyl)sulfonyl)oxazolidin-2-yl)methyl)oxalamide
CID 16189587
N''-[[3-(2,5-difluorophenyl)sulfonyl-2-oxazolidinyl]methyl]-N-[3-(1-imidazolyl)propyl]oxamide
CID 16194613
N1-(3-(1H-imidazol-1-yl)propyl)-N2-((3-((4-nitrophenyl)sulfonyl)oxazolidin-2-yl)methyl)oxalamide
CID 18561412

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide?
The IUPAC name of N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide (CID 12006113) is N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide.
What is the SMILES notation for N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide?
The canonical SMILES for N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide is O=C(NCCCn1ccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide?
The InChIKey is VYHFLUPKIDICTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O5S/c19-14-2-4-15(5-3-14)30(27,28)24-10-11-29-16(24)12-22-18(26)17(25)21-6-1-8-23-9-7-20-13-23/h2-5,7,9,13,16H,1,6,8,10-12H2,(H,21,25)(H,22,26).
What are the key properties of N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide?
N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide has a molecular weight of 439.47 g/mol, XLogP of -0.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide is sourced from PubChem (CID 12006113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).