5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,3,4-thiadiazol-2-yl)-1,2,5-triazepane-1-carboxamide;methane

C20H26F2N8O4S — CID 159136912

About 5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,3,4-thiadiazol-2-yl)-1,2,5-triazepane-1-carboxamide;methane

5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,3,4-thiadiazol-2-yl)-1,2,5-triazepane-1-carboxamide;methane (PubChem CID 159136912) has the molecular formula C20H26F2N8O4S and a molecular weight of 512.54 g/mol. Its IUPAC name is 5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,3,4-thiadiazol-2-yl)-1,2,5-triazepane-1-carboxamide;methane.

Molecular Properties

• Compound Name: 5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,3,4-thiadiazol-2-yl)-1,2,5-triazepane-1-carboxamide;methane
• PubChem CID: 159136912
• Molecular Formula: C20H26F2N8O4S
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.18
• IUPAC Name: 5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,3,4-thiadiazol-2-yl)-1,2,5-triazepane-1-carboxamide;methane
• SMILES: C.CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)Nc4nncs4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C19H22F2N8O4S.CH4/c1-11(30)22-8-13-9-28(19(32)33-13)12-6-14(20)16(15(21)7-12)27-3-2-24-29(5-4-27)18(31)25-17-26-23-10-34-17;/h6-7,10,13,24H,2-5,8-9H2,1H3,(H,22,30)(H,25,26,31);1H4/t13-;/m0./s1
• InChIKey: KHPKUBHEVIHXLB-ZOWNYOTGSA-N
• XLogP: 1.77
• TPSA: 132.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,3,4-thiadiazol-2-yl)-1,2,5-triazepane-1-carboxamide;methane?

The IUPAC name of 5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,3,4-thiadiazol-2-yl)-1,2,5-triazepane-1-carboxamide;methane (CID 159136912) is 5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,3,4-thiadiazol-2-yl)-1,2,5-triazepane-1-carboxamide;methane.

What is the SMILES notation for 5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,3,4-thiadiazol-2-yl)-1,2,5-triazepane-1-carboxamide;methane?

The canonical SMILES for 5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,3,4-thiadiazol-2-yl)-1,2,5-triazepane-1-carboxamide;methane is C.CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)Nc4nncs4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of 5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,3,4-thiadiazol-2-yl)-1,2,5-triazepane-1-carboxamide;methane?

The InChIKey is KHPKUBHEVIHXLB-ZOWNYOTGSA-N. The full InChI is InChI=1S/C19H22F2N8O4S.CH4/c1-11(30)22-8-13-9-28(19(32)33-13)12-6-14(20)16(15(21)7-12)27-3-2-24-29(5-4-27)18(31)25-17-26-23-10-34-17;/h6-7,10,13,24H,2-5,8-9H2,1H3,(H,22,30)(H,25,26,31);1H4/t13-;/m0./s1.

What are the key properties of 5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,3,4-thiadiazol-2-yl)-1,2,5-triazepane-1-carboxamide;methane?

5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,3,4-thiadiazol-2-yl)-1,2,5-triazepane-1-carboxamide;methane has a molecular weight of 512.54 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(1,3,4-thiadiazol-2-yl)-1,2,5-triazepane-1-carboxamide;methane is sourced from PubChem (CID 159136912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).