(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one

C17H17FN2O2S — CID 129057022

IUPAC(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one
SMILESCSc1ccc(-c2ccc(N3C[C@H](CN)OC3=O)cc2F)cc1
InChIInChI=1S/C17H17FN2O2S/c1-23-14-5-2-11(3-6-14)15-7-4-12(8-16(15)18)20-10-13(9-19)22-17(20)21/h2-8,13H,9-10,19H2,1H3/t13-/m0/s1
InChIKeyGIRQFTITXVUUIL-ZDUSSCGKSA-N
MW332.40 g/mol
LogP3.50
Rot. Bonds4

About (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one

(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 129057022) has the molecular formula C17H17FN2O2S and a molecular weight of 332.40 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID129057022
Molecular FormulaC17H17FN2O2S
Molecular Weight332.40 g/mol
Exact Mass332.10
IUPAC Name(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one
SMILESCSc1ccc(-c2ccc(N3C[C@H](CN)OC3=O)cc2F)cc1
InChIInChI=1S/C17H17FN2O2S/c1-23-14-5-2-11(3-6-14)15-7-4-12(8-16(15)18)20-10-13(9-19)22-17(20)21/h2-8,13H,9-10,19H2,1H3/t13-/m0/s1
InChIKeyGIRQFTITXVUUIL-ZDUSSCGKSA-N
XLogP3.50
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
CID 11293965
N-[[(5S)-3-[4-[4-(aminomethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 25023632
(S)-N-[[3-[4-(3,6-dihydro-1,1-dioxido-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-5-oxazolidinyl]methyl]acetamide
CID 18684838
2-Oxazolidinone, 5-(aminomethyl)-3-(4-(2-(3-fluorophenyl)ethyl)phenyl)-
CID 3069251
2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-(1-oxothian-4-yl)phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
CID 485698
(5R)-3-[3-fluoro-4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 168295586
N-(((5S)-3-(3-Fluoro-4-(tetrahydro-1,1-dioxido-2H-thiopyran-4-yl)phenyl)-2-oxo-5-oxazolidinyl)methyl)acetamide
CID 478257
N-[[(5S)-3-[3-fluoro-4-(1-oxothian-4-yl)phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
CID 478455
N-[[(5S)-3-[4-(3,4-dihydro-1,1-dioxido-2H-thiopyran-4-yl)phenyl]-2-oxo-5-oxazolidinyl]methyl]acetamide
CID 10193784
N-[[(5S)-3-[4-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10203374
N-[[(5S)-3-[4-(3,4-dihydro-1,1-dioxido-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-5-oxazolidinyl]methyl]-2,2-difluoroacetamide
CID 10216447
N-[[(5S)-3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10287260

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one (CID 129057022) is (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one is CSc1ccc(-c2ccc(N3C[C@H](CN)OC3=O)cc2F)cc1.
What is the InChIKey of (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is GIRQFTITXVUUIL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17FN2O2S/c1-23-14-5-2-11(3-6-14)15-7-4-12(8-16(15)18)20-10-13(9-19)22-17(20)21/h2-8,13H,9-10,19H2,1H3/t13-/m0/s1.
What are the key properties of (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one?
(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 332.40 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 129057022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).