(2R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-ol

C16H22F2N2O3S — CID 126483830

IUPAC(2R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-ol
SMILESOCC1CN(c2cc(F)c(N3CCCSCCC3)c(F)c2)[C@H](O)O1
InChIInChI=1S/C16H22F2N2O3S/c17-13-7-11(20-9-12(10-21)23-16(20)22)8-14(18)15(13)19-3-1-5-24-6-2-4-19/h7-8,12,16,21-22H,1-6,9-10H2/t12?,16-/m1/s1
InChIKeyMSGNZERXBZPTTC-PVQCJRHBSA-N
MW360.43 g/mol
LogP1.77
Rot. Bonds3

About (2R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-ol

(2R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-ol (PubChem CID 126483830) has the molecular formula C16H22F2N2O3S and a molecular weight of 360.43 g/mol. Its IUPAC name is (2R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-ol.

Molecular Properties

Compound Name(2R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-ol
PubChem CID126483830
Molecular FormulaC16H22F2N2O3S
Molecular Weight360.43 g/mol
Exact Mass360.13
IUPAC Name(2R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-ol
SMILESOCC1CN(c2cc(F)c(N3CCCSCCC3)c(F)c2)[C@H](O)O1
InChIInChI=1S/C16H22F2N2O3S/c17-13-7-11(20-9-12(10-21)23-16(20)22)8-14(18)15(13)19-3-1-5-24-6-2-4-19/h7-8,12,16,21-22H,1-6,9-10H2/t12?,16-/m1/s1
InChIKeyMSGNZERXBZPTTC-PVQCJRHBSA-N
XLogP1.77
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
(5R)-3-[4-[4-(azetidin-1-ylsulfonyl)phenyl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-ol
CID 155004548
(5S)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(3-oxohexyl)-1,3-oxazolidin-2-one
CID 157071806
(5S)-5-[(cyclopropylamino)methyl]-3-[3,5-difluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one
CID 135148473
N-[[(5S)-3-[4-[4-(4-acetyltriazol-1-yl)piperidin-1-yl]-3,5-difluorophenyl]-2-hydroxy-1,3-oxazolidin-5-yl]methyl]acetamide
CID 143415460
3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 54334011
[(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 126495985
[4-[4-(aminomethyl)-2,6-difluorophenyl]-6-methylmorpholin-2-yl]methanol
CID 102932075
3,5-difluoro-4-(1,4-thiazepan-4-yl)benzenecarboximidamide
CID 81294385
N-[[(5S)-3-(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methanol
CID 166748430
1-[2,6-difluoro-4-(hydroxymethyl)phenyl]piperidin-4-ol
CID 63075653
N-[[3-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 126483722

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-ol?
The IUPAC name of (2R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-ol (CID 126483830) is (2R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-ol.
What is the SMILES notation for (2R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-ol?
The canonical SMILES for (2R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-ol is OCC1CN(c2cc(F)c(N3CCCSCCC3)c(F)c2)[C@H](O)O1.
What is the InChIKey of (2R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-ol?
The InChIKey is MSGNZERXBZPTTC-PVQCJRHBSA-N. The full InChI is InChI=1S/C16H22F2N2O3S/c17-13-7-11(20-9-12(10-21)23-16(20)22)8-14(18)15(13)19-3-1-5-24-6-2-4-19/h7-8,12,16,21-22H,1-6,9-10H2/t12?,16-/m1/s1.
What are the key properties of (2R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-ol?
(2R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-ol has a molecular weight of 360.43 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-ol is sourced from PubChem (CID 126483830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).