1-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-3-[3-[4-(5-methylthiophen-2-yl)piperidin-1-yl]propyl]urea

C23H28F2N4O3S — CID 139908159

IUPAC1-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-3-[3-[4-(5-methylthiophen-2-yl)piperidin-1-yl]propyl]urea
SMILESCc1ccc(C2CCN(CCCNC(=O)NN3C(=O)OCC3c3ccc(F)c(F)c3)CC2)s1
InChIInChI=1S/C23H28F2N4O3S/c1-15-3-6-21(33-15)16-7-11-28(12-8-16)10-2-9-26-22(30)27-29-20(14-32-23(29)31)17-4-5-18(24)19(25)13-17/h3-6,13,16,20H,2,7-12,14H2,1H3,(H2,26,27,30)
InChIKeyRZHMCKIFAGFSFF-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.31
Rot. Bonds7

About 1-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-3-[3-[4-(5-methylthiophen-2-yl)piperidin-1-yl]propyl]urea

1-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-3-[3-[4-(5-methylthiophen-2-yl)piperidin-1-yl]propyl]urea (PubChem CID 139908159) has the molecular formula C23H28F2N4O3S and a molecular weight of 478.57 g/mol. Its IUPAC name is 1-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-3-[3-[4-(5-methylthiophen-2-yl)piperidin-1-yl]propyl]urea.

Molecular Properties

Compound Name1-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-3-[3-[4-(5-methylthiophen-2-yl)piperidin-1-yl]propyl]urea
PubChem CID139908159
Molecular FormulaC23H28F2N4O3S
Molecular Weight478.57 g/mol
Exact Mass478.19
IUPAC Name1-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-3-[3-[4-(5-methylthiophen-2-yl)piperidin-1-yl]propyl]urea
SMILESCc1ccc(C2CCN(CCCNC(=O)NN3C(=O)OCC3c3ccc(F)c(F)c3)CC2)s1
InChIInChI=1S/C23H28F2N4O3S/c1-15-3-6-21(33-15)16-7-11-28(12-8-16)10-2-9-26-22(30)27-29-20(14-32-23(29)31)17-4-5-18(24)19(25)13-17/h3-6,13,16,20H,2,7-12,14H2,1H3,(H2,26,27,30)
InChIKeyRZHMCKIFAGFSFF-UHFFFAOYSA-N
XLogP4.31
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-difluorophenyl)-2-oxo-N-(3-spiro[piperidine-4,9'-thioxanthene]-1-ylpropyl)-1,3-oxazolidine-3-carboxamide
CID 18740743
3-(3,4-difluorophenyl)-N-[3-(4,4-dimethylpiperidin-1-yl)propyl]morpholine-4-carboxamide
CID 22977444
(2S,4S)-2-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-4-methyl-6-oxopiperidine-1-carboxamide;hydrochloride
CID 70239987
N-[3-[4-cyano-4-(2,4-dichlorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide
CID 22993495
N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2-oxo-4-(3,4,5-trifluorophenyl)-1,3-oxazolidine-3-carboxamide
CID 22049486
(4S)-N-[3-(2'-chlorospiro[piperidine-4,9'-xanthene]-1-yl)propyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide
CID 10281391
4-(3,4-difluorophenyl)-3-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-1,3-oxazolidine-3,5-dicarboxamide
CID 20706360
benzenesulfonic acid;(4S,5S)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;molecular iodine
CID 158828403
6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-(1-phenylethyl)-1,3-diazinane-1-carboxamide
CID 20709294
methyl (4R)-4-(3,4-difluorophenyl)-5-[3-[4-(4-fluorophenyl)piperidin-1-yl]propylcarbamoyl]-1,6-dimethyl-2-oxo-4H-pyrimidine-3-carboxylate
CID 10721564
(6S)-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxamide;hydrochloride
CID 70237886
(4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 10791844

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-3-[3-[4-(5-methylthiophen-2-yl)piperidin-1-yl]propyl]urea?
The IUPAC name of 1-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-3-[3-[4-(5-methylthiophen-2-yl)piperidin-1-yl]propyl]urea (CID 139908159) is 1-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-3-[3-[4-(5-methylthiophen-2-yl)piperidin-1-yl]propyl]urea.
What is the SMILES notation for 1-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-3-[3-[4-(5-methylthiophen-2-yl)piperidin-1-yl]propyl]urea?
The canonical SMILES for 1-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-3-[3-[4-(5-methylthiophen-2-yl)piperidin-1-yl]propyl]urea is Cc1ccc(C2CCN(CCCNC(=O)NN3C(=O)OCC3c3ccc(F)c(F)c3)CC2)s1.
What is the InChIKey of 1-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-3-[3-[4-(5-methylthiophen-2-yl)piperidin-1-yl]propyl]urea?
The InChIKey is RZHMCKIFAGFSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O3S/c1-15-3-6-21(33-15)16-7-11-28(12-8-16)10-2-9-26-22(30)27-29-20(14-32-23(29)31)17-4-5-18(24)19(25)13-17/h3-6,13,16,20H,2,7-12,14H2,1H3,(H2,26,27,30).
What are the key properties of 1-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-3-[3-[4-(5-methylthiophen-2-yl)piperidin-1-yl]propyl]urea?
1-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-3-[3-[4-(5-methylthiophen-2-yl)piperidin-1-yl]propyl]urea has a molecular weight of 478.57 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]-3-[3-[4-(5-methylthiophen-2-yl)piperidin-1-yl]propyl]urea is sourced from PubChem (CID 139908159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).