4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;methane;propane-2-thione

C37H52F4N8O8S2 — CID 159796779

About 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;methane;propane-2-thione

4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;methane;propane-2-thione (PubChem CID 159796779) has the molecular formula C37H52F4N8O8S2 and a molecular weight of 877.00 g/mol. Its IUPAC name is 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;methane;propane-2-thione.

Molecular Properties

• Compound Name: 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;methane;propane-2-thione
• PubChem CID: 159796779
• Molecular Formula: C37H52F4N8O8S2
• Molecular Weight: 877.00 g/mol
• Exact Mass: 876.33
• IUPAC Name: 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;methane;propane-2-thione
• SMILES: C.C.CC(=S)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)O)CC3)c(F)c2)C(=O)O1.CC(C)=S.NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)O)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C17H20F2N4O4S.C15H18F2N4O4.C3H6S.2CH4/c1-10(28)20-8-12-9-23(17(26)27-12)11-6-13(18)15(14(19)7-11)21-2-4-22(5-3-21)16(24)25;16-11-5-9(21-8-10(7-18)25-15(21)24)6-12(17)13(11)19-1-3-20(4-2-19)14(22)23;1-3(2)4;;/h6-7,12H,2-5,8-9H2,1H3,(H,20,28)(H,24,25);5-6,10H,1-4,7-8,18H2,(H,22,23);1-2H3;2*1H4/t12-;10-;;;/m00.../s1
• InChIKey: NJGSVTNRIXWBMW-KEZXCTSTSA-N
• XLogP: 5.74
• TPSA: 184.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.00
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;methane;propane-2-thione?

The IUPAC name of 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;methane;propane-2-thione (CID 159796779) is 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;methane;propane-2-thione.

What is the SMILES notation for 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;methane;propane-2-thione?

The canonical SMILES for 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;methane;propane-2-thione is C.C.CC(=S)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)O)CC3)c(F)c2)C(=O)O1.CC(C)=S.NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)O)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;methane;propane-2-thione?

The InChIKey is NJGSVTNRIXWBMW-KEZXCTSTSA-N. The full InChI is InChI=1S/C17H20F2N4O4S.C15H18F2N4O4.C3H6S.2CH4/c1-10(28)20-8-12-9-23(17(26)27-12)11-6-13(18)15(14(19)7-11)21-2-4-22(5-3-21)16(24)25;16-11-5-9(21-8-10(7-18)25-15(21)24)6-12(17)13(11)19-1-3-20(4-2-19)14(22)23;1-3(2)4;;/h6-7,12H,2-5,8-9H2,1H3,(H,20,28)(H,24,25);5-6,10H,1-4,7-8,18H2,(H,22,23);1-2H3;2*1H4/t12-;10-;;;/m00.../s1.

What are the key properties of 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;methane;propane-2-thione?

4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;methane;propane-2-thione has a molecular weight of 877.00 g/mol, XLogP of 5.74, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]piperazine-1-carboxylic acid;methane;propane-2-thione is sourced from PubChem (CID 159796779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).