(5S)-5-(aminomethyl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluorophenyl]-1,3-oxazolidin-2-one

C20H22FN3O4S — CID 129071188

IUPAC(5S)-5-(aminomethyl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluorophenyl]-1,3-oxazolidin-2-one
SMILESNC[C@H]1CN(c2ccc(-c3cccc(N4CCS(=O)(=O)CC4)c3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H22FN3O4S/c21-19-11-16(24-13-17(12-22)28-20(24)25)4-5-18(19)14-2-1-3-15(10-14)23-6-8-29(26,27)9-7-23/h1-5,10-11,17H,6-9,12-13,22H2/t17-/m0/s1
InChIKeyHQASJVSXTXKUIH-KRWDZBQOSA-N
MW419.48 g/mol
LogP2.01
Rot. Bonds4

About (5S)-5-(aminomethyl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluorophenyl]-1,3-oxazolidin-2-one

(5S)-5-(aminomethyl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluorophenyl]-1,3-oxazolidin-2-one (PubChem CID 129071188) has the molecular formula C20H22FN3O4S and a molecular weight of 419.48 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluorophenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(aminomethyl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluorophenyl]-1,3-oxazolidin-2-one
PubChem CID129071188
Molecular FormulaC20H22FN3O4S
Molecular Weight419.48 g/mol
Exact Mass419.13
IUPAC Name(5S)-5-(aminomethyl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluorophenyl]-1,3-oxazolidin-2-one
SMILESNC[C@H]1CN(c2ccc(-c3cccc(N4CCS(=O)(=O)CC4)c3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H22FN3O4S/c21-19-11-16(24-13-17(12-22)28-20(24)25)4-5-18(19)14-2-1-3-15(10-14)23-6-8-29(26,27)9-7-23/h1-5,10-11,17H,6-9,12-13,22H2/t17-/m0/s1
InChIKeyHQASJVSXTXKUIH-KRWDZBQOSA-N
XLogP2.01
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(aminomethyl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluorophenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-(aminomethyl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluorophenyl]-1,3-oxazolidin-2-one (CID 129071188) is (5S)-5-(aminomethyl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluorophenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-(aminomethyl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluorophenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-(aminomethyl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluorophenyl]-1,3-oxazolidin-2-one is NC[C@H]1CN(c2ccc(-c3cccc(N4CCS(=O)(=O)CC4)c3)c(F)c2)C(=O)O1.
What is the InChIKey of (5S)-5-(aminomethyl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluorophenyl]-1,3-oxazolidin-2-one?
The InChIKey is HQASJVSXTXKUIH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22FN3O4S/c21-19-11-16(24-13-17(12-22)28-20(24)25)4-5-18(19)14-2-1-3-15(10-14)23-6-8-29(26,27)9-7-23/h1-5,10-11,17H,6-9,12-13,22H2/t17-/m0/s1.
What are the key properties of (5S)-5-(aminomethyl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluorophenyl]-1,3-oxazolidin-2-one?
(5S)-5-(aminomethyl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluorophenyl]-1,3-oxazolidin-2-one has a molecular weight of 419.48 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(aminomethyl)-3-[4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-fluorophenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 129071188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).