(5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;methyl N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamodithioate

C30H38F2N6O6S2 — CID 162208298

About (5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;methyl N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamodithioate

(5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;methyl N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamodithioate (PubChem CID 162208298) has the molecular formula C30H38F2N6O6S2 and a molecular weight of 680.80 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;methyl N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamodithioate.

Molecular Properties

• Compound Name: (5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;methyl N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamodithioate
• PubChem CID: 162208298
• Molecular Formula: C30H38F2N6O6S2
• Molecular Weight: 680.80 g/mol
• Exact Mass: 680.23
• IUPAC Name: (5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;methyl N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamodithioate
• SMILES: CSC(=S)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1.NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C16H20FN3O3S2.C14H18FN3O3/c1-25-15(24)18-9-12-10-20(16(21)23-12)11-2-3-14(13(17)8-11)19-4-6-22-7-5-19;15-12-7-10(18-9-11(8-16)21-14(18)19)1-2-13(12)17-3-5-20-6-4-17/h2-3,8,12H,4-7,9-10H2,1H3,(H,18,24);1-2,7,11H,3-6,8-9,16H2/t12-;11-/m00/s1
• InChIKey: ZSMNALGLDXVFJI-VBQDKOLLSA-N
• XLogP: 3.17
• TPSA: 122.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.80
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;methyl N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamodithioate?

The IUPAC name of (5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;methyl N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamodithioate (CID 162208298) is (5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;methyl N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamodithioate.

What is the SMILES notation for (5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;methyl N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamodithioate?

The canonical SMILES for (5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;methyl N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamodithioate is CSC(=S)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1.NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1.

What is the InChIKey of (5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;methyl N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamodithioate?

The InChIKey is ZSMNALGLDXVFJI-VBQDKOLLSA-N. The full InChI is InChI=1S/C16H20FN3O3S2.C14H18FN3O3/c1-25-15(24)18-9-12-10-20(16(21)23-12)11-2-3-14(13(17)8-11)19-4-6-22-7-5-19;15-12-7-10(18-9-11(8-16)21-14(18)19)1-2-13(12)17-3-5-20-6-4-17/h2-3,8,12H,4-7,9-10H2,1H3,(H,18,24);1-2,7,11H,3-6,8-9,16H2/t12-;11-/m00/s1.

What are the key properties of (5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;methyl N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamodithioate?

(5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;methyl N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamodithioate has a molecular weight of 680.80 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;methyl N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamodithioate is sourced from PubChem (CID 162208298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).