4-(3,4-difluorophenyl)-2-oxo-N-(3-spiro[piperidine-4,9'-thioxanthene]-1-ylpropyl)-1,3-oxazolidine-3-carboxamide

C30H29F2N3O3S — CID 18740743

IUPAC4-(3,4-difluorophenyl)-2-oxo-N-(3-spiro[piperidine-4,9'-thioxanthene]-1-ylpropyl)-1,3-oxazolidine-3-carboxamide
SMILESO=C(NCCCN1CCC2(CC1)c1ccccc1Sc1ccccc12)N1C(=O)OCC1c1ccc(F)c(F)c1
InChIInChI=1S/C30H29F2N3O3S/c31-23-11-10-20(18-24(23)32)25-19-38-29(37)35(25)28(36)33-14-5-15-34-16-12-30(13-17-34)21-6-1-3-8-26(21)39-27-9-4-2-7-22(27)30/h1-4,6-11,18,25H,5,12-17,19H2,(H,33,36)
InChIKeyFPRQZBXRHMCLBM-UHFFFAOYSA-N
MW549.64 g/mol
LogP6.10
Rot. Bonds5

About 4-(3,4-difluorophenyl)-2-oxo-N-(3-spiro[piperidine-4,9'-thioxanthene]-1-ylpropyl)-1,3-oxazolidine-3-carboxamide

4-(3,4-difluorophenyl)-2-oxo-N-(3-spiro[piperidine-4,9'-thioxanthene]-1-ylpropyl)-1,3-oxazolidine-3-carboxamide (PubChem CID 18740743) has the molecular formula C30H29F2N3O3S and a molecular weight of 549.64 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-2-oxo-N-(3-spiro[piperidine-4,9'-thioxanthene]-1-ylpropyl)-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-2-oxo-N-(3-spiro[piperidine-4,9'-thioxanthene]-1-ylpropyl)-1,3-oxazolidine-3-carboxamide
PubChem CID18740743
Molecular FormulaC30H29F2N3O3S
Molecular Weight549.64 g/mol
Exact Mass549.19
IUPAC Name4-(3,4-difluorophenyl)-2-oxo-N-(3-spiro[piperidine-4,9'-thioxanthene]-1-ylpropyl)-1,3-oxazolidine-3-carboxamide
SMILESO=C(NCCCN1CCC2(CC1)c1ccccc1Sc1ccccc12)N1C(=O)OCC1c1ccc(F)c(F)c1
InChIInChI=1S/C30H29F2N3O3S/c31-23-11-10-20(18-24(23)32)25-19-38-29(37)35(25)28(36)33-14-5-15-34-16-12-30(13-17-34)21-6-1-3-8-26(21)39-27-9-4-2-7-22(27)30/h1-4,6-11,18,25H,5,12-17,19H2,(H,33,36)
InChIKeyFPRQZBXRHMCLBM-UHFFFAOYSA-N
XLogP6.10
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(4S)-4-(3,4-difluorophenyl)-3-(6-spiro[piperidine-4,9'-thioxanthene]-1-ylhexyl)-1,3-oxazolidin-2-one
CID 10187471
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
(4R)-4-(3,4-difluorophenyl)-3-(6-spiro[fluorene-9,4'-piperidine]-1'-ylhexyl)-1,3-oxazolidin-2-one
CID 10142578
4-(3,4-difluorophenyl)-N-[2-[(4-methylsulfonyl-4-phenylcyclohexyl)amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide
CID 18789781
methyl 4-[2-[[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]amino]ethylamino]-1-phenylcyclohexane-1-carboxylate
CID 54253775
3-(3,4-difluorophenyl)-N-[3-(4,4-dimethylpiperidin-1-yl)propyl]morpholine-4-carboxamide
CID 22977444
(2S)-N-[3-[4-cyano-4-(2-cyanophenyl)piperidin-1-yl]propyl]-2-(3,4-difluorophenyl)-6-oxopiperidine-1-carboxamide;hydrochloride
CID 20709240
N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3-(4-fluoro-3-phosphanylphenyl)morpholine-4-carboxamide
CID 142000825
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
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
methyl 1-[3-(2-bromospiro[fluorene-9,4'-piperidine]-1'-yl)propylcarbamoyl]-6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-1,3-diazinane-5-carboxylate
CID 10233857

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-2-oxo-N-(3-spiro[piperidine-4,9'-thioxanthene]-1-ylpropyl)-1,3-oxazolidine-3-carboxamide?
The IUPAC name of 4-(3,4-difluorophenyl)-2-oxo-N-(3-spiro[piperidine-4,9'-thioxanthene]-1-ylpropyl)-1,3-oxazolidine-3-carboxamide (CID 18740743) is 4-(3,4-difluorophenyl)-2-oxo-N-(3-spiro[piperidine-4,9'-thioxanthene]-1-ylpropyl)-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for 4-(3,4-difluorophenyl)-2-oxo-N-(3-spiro[piperidine-4,9'-thioxanthene]-1-ylpropyl)-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for 4-(3,4-difluorophenyl)-2-oxo-N-(3-spiro[piperidine-4,9'-thioxanthene]-1-ylpropyl)-1,3-oxazolidine-3-carboxamide is O=C(NCCCN1CCC2(CC1)c1ccccc1Sc1ccccc12)N1C(=O)OCC1c1ccc(F)c(F)c1.
What is the InChIKey of 4-(3,4-difluorophenyl)-2-oxo-N-(3-spiro[piperidine-4,9'-thioxanthene]-1-ylpropyl)-1,3-oxazolidine-3-carboxamide?
The InChIKey is FPRQZBXRHMCLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N3O3S/c31-23-11-10-20(18-24(23)32)25-19-38-29(37)35(25)28(36)33-14-5-15-34-16-12-30(13-17-34)21-6-1-3-8-26(21)39-27-9-4-2-7-22(27)30/h1-4,6-11,18,25H,5,12-17,19H2,(H,33,36).
What are the key properties of 4-(3,4-difluorophenyl)-2-oxo-N-(3-spiro[piperidine-4,9'-thioxanthene]-1-ylpropyl)-1,3-oxazolidine-3-carboxamide?
4-(3,4-difluorophenyl)-2-oxo-N-(3-spiro[piperidine-4,9'-thioxanthene]-1-ylpropyl)-1,3-oxazolidine-3-carboxamide has a molecular weight of 549.64 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-2-oxo-N-(3-spiro[piperidine-4,9'-thioxanthene]-1-ylpropyl)-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 18740743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).