(3S,6R)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]thiomorpholine-3-carboxamide

C21H20FN3O4S — CID 52533798

About (3S,6R)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]thiomorpholine-3-carboxamide

(3S,6R)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]thiomorpholine-3-carboxamide (PubChem CID 52533798) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is (3S,6R)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]thiomorpholine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,6R)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]thiomorpholine-3-carboxamide
• PubChem CID: 52533798
• Molecular Formula: C21H20FN3O4S
• Molecular Weight: 429.47 g/mol
• Exact Mass: 429.12
• IUPAC Name: (3S,6R)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]thiomorpholine-3-carboxamide
• SMILES: O=C(Nc1cccc(N2CCOC2=O)c1)[C@H]1CS[C@H](Cc2ccccc2F)C(=O)N1
• InChI: InChI=1S/C21H20FN3O4S/c22-16-7-2-1-4-13(16)10-18-20(27)24-17(12-30-18)19(26)23-14-5-3-6-15(11-14)25-8-9-29-21(25)28/h1-7,11,17-18H,8-10,12H2,(H,23,26)(H,24,27)/t17-,18-/m1/s1
• InChIKey: XZJCJEVZFAEKST-QZTJIDSGSA-N
• XLogP: 2.56
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.47
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]thiomorpholine-3-carboxamide?

The IUPAC name of (3S,6R)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]thiomorpholine-3-carboxamide (CID 52533798) is (3S,6R)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]thiomorpholine-3-carboxamide.

What is the SMILES notation for (3S,6R)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]thiomorpholine-3-carboxamide?

The canonical SMILES for (3S,6R)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]thiomorpholine-3-carboxamide is O=C(Nc1cccc(N2CCOC2=O)c1)[C@H]1CS[C@H](Cc2ccccc2F)C(=O)N1.

What is the InChIKey of (3S,6R)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]thiomorpholine-3-carboxamide?

The InChIKey is XZJCJEVZFAEKST-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H20FN3O4S/c22-16-7-2-1-4-13(16)10-18-20(27)24-17(12-30-18)19(26)23-14-5-3-6-15(11-14)25-8-9-29-21(25)28/h1-7,11,17-18H,8-10,12H2,(H,23,26)(H,24,27)/t17-,18-/m1/s1.

What are the key properties of (3S,6R)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]thiomorpholine-3-carboxamide?

(3S,6R)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]thiomorpholine-3-carboxamide has a molecular weight of 429.47 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-6-[(2-fluorophenyl)methyl]-5-oxo-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]thiomorpholine-3-carboxamide is sourced from PubChem (CID 52533798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).