(5S)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(3-oxohexyl)-1,3-oxazolidin-2-one

C21H28F2N2O3S — CID 157071806

IUPAC(5S)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(3-oxohexyl)-1,3-oxazolidin-2-one
SMILESCCCC(=O)CC[C@H]1CN(c2cc(F)c(N3CCCSCCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H28F2N2O3S/c1-2-5-16(26)6-7-17-14-25(21(27)28-17)15-12-18(22)20(19(23)13-15)24-8-3-10-29-11-4-9-24/h12-13,17H,2-11,14H2,1H3/t17-/m0/s1
InChIKeyIOXBUPFHULFOPD-KRWDZBQOSA-N
MW426.53 g/mol
LogP4.77
Rot. Bonds7

About (5S)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(3-oxohexyl)-1,3-oxazolidin-2-one

(5S)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(3-oxohexyl)-1,3-oxazolidin-2-one (PubChem CID 157071806) has the molecular formula C21H28F2N2O3S and a molecular weight of 426.53 g/mol. Its IUPAC name is (5S)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(3-oxohexyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(3-oxohexyl)-1,3-oxazolidin-2-one
PubChem CID157071806
Molecular FormulaC21H28F2N2O3S
Molecular Weight426.53 g/mol
Exact Mass426.18
IUPAC Name(5S)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(3-oxohexyl)-1,3-oxazolidin-2-one
SMILESCCCC(=O)CC[C@H]1CN(c2cc(F)c(N3CCCSCCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H28F2N2O3S/c1-2-5-16(26)6-7-17-14-25(21(27)28-17)15-12-18(22)20(19(23)13-15)24-8-3-10-29-11-4-9-24/h12-13,17H,2-11,14H2,1H3/t17-/m0/s1
InChIKeyIOXBUPFHULFOPD-KRWDZBQOSA-N
XLogP4.77
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 126495986
(5S)-5-[(cyclopropylamino)methyl]-3-[3,5-difluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one
CID 135148473
(5S)-3-[3,5-difluoro-4-(8-oxo-1,2,4,5,7,9-hexahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 152918778
N-[[(5S)-3-(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methanol
CID 166748430
[(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 126495985
(5S)-3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one
CID 59953051
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 58372627
(5S)-3-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-[3-(furan-2-yl)-3-oxopropyl]-1,3-oxazolidin-2-one
CID 146924180
(5S)-3-[3,5-difluoro-4-(2-oxo-2λ4-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 147401622
methyl 3-[(5S)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 158499557
N-[[3-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 126483722
2-(4-aminophenyl)-7-[2,6-difluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepine-1,3-dione
CID 157419259

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(3-oxohexyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(3-oxohexyl)-1,3-oxazolidin-2-one (CID 157071806) is (5S)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(3-oxohexyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(3-oxohexyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(3-oxohexyl)-1,3-oxazolidin-2-one is CCCC(=O)CC[C@H]1CN(c2cc(F)c(N3CCCSCCC3)c(F)c2)C(=O)O1.
What is the InChIKey of (5S)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(3-oxohexyl)-1,3-oxazolidin-2-one?
The InChIKey is IOXBUPFHULFOPD-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28F2N2O3S/c1-2-5-16(26)6-7-17-14-25(21(27)28-17)15-12-18(22)20(19(23)13-15)24-8-3-10-29-11-4-9-24/h12-13,17H,2-11,14H2,1H3/t17-/m0/s1.
What are the key properties of (5S)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(3-oxohexyl)-1,3-oxazolidin-2-one?
(5S)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(3-oxohexyl)-1,3-oxazolidin-2-one has a molecular weight of 426.53 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(3-oxohexyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 157071806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).