(4S)-4-(3,4-difluorophenyl)-3-(6-spiro[piperidine-4,9'-thioxanthene]-1-ylhexyl)-1,3-oxazolidin-2-one

C32H34F2N2O2S — CID 10187471

IUPAC(4S)-4-(3,4-difluorophenyl)-3-(6-spiro[piperidine-4,9'-thioxanthene]-1-ylhexyl)-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](c2ccc(F)c(F)c2)N1CCCCCCN1CCC2(CC1)c1ccccc1Sc1ccccc12
InChIInChI=1S/C32H34F2N2O2S/c33-26-14-13-23(21-27(26)34)28-22-38-31(37)36(28)18-8-2-1-7-17-35-19-15-32(16-20-35)24-9-3-5-11-29(24)39-30-12-6-4-10-25(30)32/h3-6,9-14,21,28H,1-2,7-8,15-20,22H2/t28-/m1/s1
InChIKeyJKWTZKUNVYCKDZ-MUUNZHRXSA-N
MW548.70 g/mol
LogP7.57
Rot. Bonds8

About (4S)-4-(3,4-difluorophenyl)-3-(6-spiro[piperidine-4,9'-thioxanthene]-1-ylhexyl)-1,3-oxazolidin-2-one

(4S)-4-(3,4-difluorophenyl)-3-(6-spiro[piperidine-4,9'-thioxanthene]-1-ylhexyl)-1,3-oxazolidin-2-one (PubChem CID 10187471) has the molecular formula C32H34F2N2O2S and a molecular weight of 548.70 g/mol. Its IUPAC name is (4S)-4-(3,4-difluorophenyl)-3-(6-spiro[piperidine-4,9'-thioxanthene]-1-ylhexyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-(3,4-difluorophenyl)-3-(6-spiro[piperidine-4,9'-thioxanthene]-1-ylhexyl)-1,3-oxazolidin-2-one
PubChem CID10187471
Molecular FormulaC32H34F2N2O2S
Molecular Weight548.70 g/mol
Exact Mass548.23
IUPAC Name(4S)-4-(3,4-difluorophenyl)-3-(6-spiro[piperidine-4,9'-thioxanthene]-1-ylhexyl)-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](c2ccc(F)c(F)c2)N1CCCCCCN1CCC2(CC1)c1ccccc1Sc1ccccc12
InChIInChI=1S/C32H34F2N2O2S/c33-26-14-13-23(21-27(26)34)28-22-38-31(37)36(28)18-8-2-1-7-17-35-19-15-32(16-20-35)24-9-3-5-11-29(24)39-30-12-6-4-10-25(30)32/h3-6,9-14,21,28H,1-2,7-8,15-20,22H2/t28-/m1/s1
InChIKeyJKWTZKUNVYCKDZ-MUUNZHRXSA-N
XLogP7.57
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.70
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,4-difluorophenyl)-3-(6-spiro[piperidine-4,9'-thioxanthene]-1-ylhexyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-(3,4-difluorophenyl)-3-(6-spiro[piperidine-4,9'-thioxanthene]-1-ylhexyl)-1,3-oxazolidin-2-one (CID 10187471) is (4S)-4-(3,4-difluorophenyl)-3-(6-spiro[piperidine-4,9'-thioxanthene]-1-ylhexyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-(3,4-difluorophenyl)-3-(6-spiro[piperidine-4,9'-thioxanthene]-1-ylhexyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-(3,4-difluorophenyl)-3-(6-spiro[piperidine-4,9'-thioxanthene]-1-ylhexyl)-1,3-oxazolidin-2-one is O=C1OC[C@H](c2ccc(F)c(F)c2)N1CCCCCCN1CCC2(CC1)c1ccccc1Sc1ccccc12.
What is the InChIKey of (4S)-4-(3,4-difluorophenyl)-3-(6-spiro[piperidine-4,9'-thioxanthene]-1-ylhexyl)-1,3-oxazolidin-2-one?
The InChIKey is JKWTZKUNVYCKDZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H34F2N2O2S/c33-26-14-13-23(21-27(26)34)28-22-38-31(37)36(28)18-8-2-1-7-17-35-19-15-32(16-20-35)24-9-3-5-11-29(24)39-30-12-6-4-10-25(30)32/h3-6,9-14,21,28H,1-2,7-8,15-20,22H2/t28-/m1/s1.
What are the key properties of (4S)-4-(3,4-difluorophenyl)-3-(6-spiro[piperidine-4,9'-thioxanthene]-1-ylhexyl)-1,3-oxazolidin-2-one?
(4S)-4-(3,4-difluorophenyl)-3-(6-spiro[piperidine-4,9'-thioxanthene]-1-ylhexyl)-1,3-oxazolidin-2-one has a molecular weight of 548.70 g/mol, XLogP of 7.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,4-difluorophenyl)-3-(6-spiro[piperidine-4,9'-thioxanthene]-1-ylhexyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 10187471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).