1-[2-[N-ethyl-2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethylamino]-1-methyl-3-(1,3-thiazol-2-yl)urea

C21H25F2N9O3S — CID 89027914

About 1-[2-[N-ethyl-2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethylamino]-1-methyl-3-(1,3-thiazol-2-yl)urea

1-[2-[N-ethyl-2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethylamino]-1-methyl-3-(1,3-thiazol-2-yl)urea (PubChem CID 89027914) has the molecular formula C21H25F2N9O3S and a molecular weight of 521.55 g/mol. Its IUPAC name is 1-[2-[N-ethyl-2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethylamino]-1-methyl-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

• Compound Name: 1-[2-[N-ethyl-2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethylamino]-1-methyl-3-(1,3-thiazol-2-yl)urea
• PubChem CID: 89027914
• Molecular Formula: C21H25F2N9O3S
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.18
• IUPAC Name: 1-[2-[N-ethyl-2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethylamino]-1-methyl-3-(1,3-thiazol-2-yl)urea
• SMILES: CCN(CCNN(C)C(=O)Nc1nccs1)c1c(F)cc(N2C[C@H](Cn3ccnn3)OC2=O)cc1F
• InChI: InChI=1S/C21H25F2N9O3S/c1-3-30(7-5-26-29(2)20(33)27-19-24-6-9-36-19)18-16(22)10-14(11-17(18)23)32-13-15(35-21(32)34)12-31-8-4-25-28-31/h4,6,8-11,15,26H,3,5,7,12-13H2,1-2H3,(H,24,27,33)/t15-/m0/s1
• InChIKey: LXKLAOAGFQIFNQ-HNNXBMFYSA-N
• XLogP: 2.53
• TPSA: 120.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[N-ethyl-2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethylamino]-1-methyl-3-(1,3-thiazol-2-yl)urea?

The IUPAC name of 1-[2-[N-ethyl-2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethylamino]-1-methyl-3-(1,3-thiazol-2-yl)urea (CID 89027914) is 1-[2-[N-ethyl-2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethylamino]-1-methyl-3-(1,3-thiazol-2-yl)urea.

What is the SMILES notation for 1-[2-[N-ethyl-2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethylamino]-1-methyl-3-(1,3-thiazol-2-yl)urea?

The canonical SMILES for 1-[2-[N-ethyl-2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethylamino]-1-methyl-3-(1,3-thiazol-2-yl)urea is CCN(CCNN(C)C(=O)Nc1nccs1)c1c(F)cc(N2C[C@H](Cn3ccnn3)OC2=O)cc1F.

What is the InChIKey of 1-[2-[N-ethyl-2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethylamino]-1-methyl-3-(1,3-thiazol-2-yl)urea?

The InChIKey is LXKLAOAGFQIFNQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25F2N9O3S/c1-3-30(7-5-26-29(2)20(33)27-19-24-6-9-36-19)18-16(22)10-14(11-17(18)23)32-13-15(35-21(32)34)12-31-8-4-25-28-31/h4,6,8-11,15,26H,3,5,7,12-13H2,1-2H3,(H,24,27,33)/t15-/m0/s1.

What are the key properties of 1-[2-[N-ethyl-2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethylamino]-1-methyl-3-(1,3-thiazol-2-yl)urea?

1-[2-[N-ethyl-2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethylamino]-1-methyl-3-(1,3-thiazol-2-yl)urea has a molecular weight of 521.55 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[N-ethyl-2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]anilino]ethylamino]-1-methyl-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 89027914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).