(5S)-5-(aminomethyl)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one

C44H48F2N10O10S2 — CID 162125610

About (5S)-5-(aminomethyl)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one

(5S)-5-(aminomethyl)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one (PubChem CID 162125610) has the molecular formula C44H48F2N10O10S2 and a molecular weight of 979.06 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one.

Molecular Properties

• Compound Name: (5S)-5-(aminomethyl)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one
• PubChem CID: 162125610
• Molecular Formula: C44H48F2N10O10S2
• Molecular Weight: 979.06 g/mol
• Exact Mass: 978.30
• IUPAC Name: (5S)-5-(aminomethyl)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one
• SMILES: NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1.O=C(CO)N1CCN(c2ccc(N3C[C@H](CN=C=S)OC3=O)cc2F)CC1.O=c1ccccn1C(=S)n1ccccc1=O
• InChI: InChI=1S/C17H19FN4O4S.C16H21FN4O4.C11H8N2O2S/c18-14-7-12(22-9-13(8-19-11-27)26-17(22)25)1-2-15(14)20-3-5-21(6-4-20)16(24)10-23;17-13-7-11(21-9-12(8-18)25-16(21)24)1-2-14(13)19-3-5-20(6-4-19)15(23)10-22;14-9-5-1-3-7-12(9)11(16)13-8-4-2-6-10(13)15/h1-2,7,13,23H,3-6,8-10H2;1-2,7,12,22H,3-6,8-10,18H2;1-8H/t13-;12-;/m00./s1
• InChIKey: ZHZCOBLRPBCHOU-GCEBAFJCSA-N
• XLogP: 1.34
• TPSA: 229.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.06
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one?

The IUPAC name of (5S)-5-(aminomethyl)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one (CID 162125610) is (5S)-5-(aminomethyl)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one.

What is the SMILES notation for (5S)-5-(aminomethyl)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one?

The canonical SMILES for (5S)-5-(aminomethyl)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one is NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1.O=C(CO)N1CCN(c2ccc(N3C[C@H](CN=C=S)OC3=O)cc2F)CC1.O=c1ccccn1C(=S)n1ccccc1=O.

What is the InChIKey of (5S)-5-(aminomethyl)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one?

The InChIKey is ZHZCOBLRPBCHOU-GCEBAFJCSA-N. The full InChI is InChI=1S/C17H19FN4O4S.C16H21FN4O4.C11H8N2O2S/c18-14-7-12(22-9-13(8-19-11-27)26-17(22)25)1-2-15(14)20-3-5-21(6-4-20)16(24)10-23;17-13-7-11(21-9-12(8-18)25-16(21)24)1-2-14(13)19-3-5-20(6-4-19)15(23)10-22;14-9-5-1-3-7-12(9)11(16)13-8-4-2-6-10(13)15/h1-2,7,13,23H,3-6,8-10H2;1-2,7,12,22H,3-6,8-10,18H2;1-8H/t13-;12-;/m00./s1.

What are the key properties of (5S)-5-(aminomethyl)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one?

(5S)-5-(aminomethyl)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one has a molecular weight of 979.06 g/mol, XLogP of 1.34, 9 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(aminomethyl)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one;(5R)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one;1-(2-oxopyridine-1-carbothioyl)pyridin-2-one is sourced from PubChem (CID 162125610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).