O-methyl 3-[(5S)-3-[4-[1-[3-[4-(dimethylamino)phenyl]propanoyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate

C28H35F2N5O4S — CID 158230420

About O-methyl 3-[(5S)-3-[4-[1-[3-[4-(dimethylamino)phenyl]propanoyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate

O-methyl 3-[(5S)-3-[4-[1-[3-[4-(dimethylamino)phenyl]propanoyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate (PubChem CID 158230420) has the molecular formula C28H35F2N5O4S and a molecular weight of 575.68 g/mol. Its IUPAC name is O-methyl 3-[(5S)-3-[4-[1-[3-[4-(dimethylamino)phenyl]propanoyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate.

Molecular Properties

• Compound Name: O-methyl 3-[(5S)-3-[4-[1-[3-[4-(dimethylamino)phenyl]propanoyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
• PubChem CID: 158230420
• Molecular Formula: C28H35F2N5O4S
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.24
• IUPAC Name: O-methyl 3-[(5S)-3-[4-[1-[3-[4-(dimethylamino)phenyl]propanoyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
• SMILES: COC(=S)CC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)CCc4ccc(N(C)C)cc4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C28H35F2N5O4S/c1-32(2)20-7-4-19(5-8-20)6-10-25(36)35-15-14-33(13-12-31-35)27-23(29)16-21(17-24(27)30)34-18-22(39-28(34)37)9-11-26(40)38-3/h4-5,7-8,16-17,22,31H,6,9-15,18H2,1-3H3/t22-/m0/s1
• InChIKey: GEHTYBRWGKTCPG-QFIPXVFZSA-N
• XLogP: 3.90
• TPSA: 77.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-methyl 3-[(5S)-3-[4-[1-[3-[4-(dimethylamino)phenyl]propanoyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate?

The IUPAC name of O-methyl 3-[(5S)-3-[4-[1-[3-[4-(dimethylamino)phenyl]propanoyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate (CID 158230420) is O-methyl 3-[(5S)-3-[4-[1-[3-[4-(dimethylamino)phenyl]propanoyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate.

What is the SMILES notation for O-methyl 3-[(5S)-3-[4-[1-[3-[4-(dimethylamino)phenyl]propanoyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate?

The canonical SMILES for O-methyl 3-[(5S)-3-[4-[1-[3-[4-(dimethylamino)phenyl]propanoyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate is COC(=S)CC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)CCc4ccc(N(C)C)cc4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of O-methyl 3-[(5S)-3-[4-[1-[3-[4-(dimethylamino)phenyl]propanoyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate?

The InChIKey is GEHTYBRWGKTCPG-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H35F2N5O4S/c1-32(2)20-7-4-19(5-8-20)6-10-25(36)35-15-14-33(13-12-31-35)27-23(29)16-21(17-24(27)30)34-18-22(39-28(34)37)9-11-26(40)38-3/h4-5,7-8,16-17,22,31H,6,9-15,18H2,1-3H3/t22-/m0/s1.

What are the key properties of O-methyl 3-[(5S)-3-[4-[1-[3-[4-(dimethylamino)phenyl]propanoyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate?

O-methyl 3-[(5S)-3-[4-[1-[3-[4-(dimethylamino)phenyl]propanoyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate has a molecular weight of 575.68 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for O-methyl 3-[(5S)-3-[4-[1-[3-[4-(dimethylamino)phenyl]propanoyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate is sourced from PubChem (CID 158230420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).