[2-[(5Z)-5-[[2-[4-(diethylamino)piperidine-1-carbonyl]oxy-5-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]diazinan-1-yl]phosphonic acid

C24H33FN5O6PS — CID 89160519

IUPAC[2-[(5Z)-5-[[2-[4-(diethylamino)piperidine-1-carbonyl]oxy-5-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]diazinan-1-yl]phosphonic acid
SMILESCCN(CC)C1CCN(C(=O)Oc2ccc(F)cc2/C=C2\SC(N3CCCCN3P(=O)(O)O)=NC2=O)CC1
InChIInChI=1S/C24H33FN5O6PS/c1-3-27(4-2)19-9-13-28(14-10-19)24(32)36-20-8-7-18(25)15-17(20)16-21-22(31)26-23(38-21)29-11-5-6-12-30(29)37(33,34)35/h7-8,15-16,19H,3-6,9-14H2,1-2H3,(H2,33,34,35)/b21-16-
InChIKeyCLMAUUCEPFYOST-PGMHBOJBSA-N
MW569.60 g/mol
LogP3.51
Rot. Bonds6

About [2-[(5Z)-5-[[2-[4-(diethylamino)piperidine-1-carbonyl]oxy-5-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]diazinan-1-yl]phosphonic acid

[2-[(5Z)-5-[[2-[4-(diethylamino)piperidine-1-carbonyl]oxy-5-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]diazinan-1-yl]phosphonic acid (PubChem CID 89160519) has the molecular formula C24H33FN5O6PS and a molecular weight of 569.60 g/mol. Its IUPAC name is [2-[(5Z)-5-[[2-[4-(diethylamino)piperidine-1-carbonyl]oxy-5-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]diazinan-1-yl]phosphonic acid.

Molecular Properties

Compound Name[2-[(5Z)-5-[[2-[4-(diethylamino)piperidine-1-carbonyl]oxy-5-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]diazinan-1-yl]phosphonic acid
PubChem CID89160519
Molecular FormulaC24H33FN5O6PS
Molecular Weight569.60 g/mol
Exact Mass569.19
IUPAC Name[2-[(5Z)-5-[[2-[4-(diethylamino)piperidine-1-carbonyl]oxy-5-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]diazinan-1-yl]phosphonic acid
SMILESCCN(CC)C1CCN(C(=O)Oc2ccc(F)cc2/C=C2\SC(N3CCCCN3P(=O)(O)O)=NC2=O)CC1
InChIInChI=1S/C24H33FN5O6PS/c1-3-27(4-2)19-9-13-28(14-10-19)24(32)36-20-8-7-18(25)15-17(20)16-21-22(31)26-23(38-21)29-11-5-6-12-30(29)37(33,34)35/h7-8,15-16,19H,3-6,9-14H2,1-2H3,(H2,33,34,35)/b21-16-
InChIKeyCLMAUUCEPFYOST-PGMHBOJBSA-N
XLogP3.51
TPSA126.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.60
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(5Z)-5-[[2-[4-(diethylamino)piperidine-1-carbonyl]oxy-5-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]diazinan-1-yl]phosphonic acid?
The IUPAC name of [2-[(5Z)-5-[[2-[4-(diethylamino)piperidine-1-carbonyl]oxy-5-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]diazinan-1-yl]phosphonic acid (CID 89160519) is [2-[(5Z)-5-[[2-[4-(diethylamino)piperidine-1-carbonyl]oxy-5-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]diazinan-1-yl]phosphonic acid.
What is the SMILES notation for [2-[(5Z)-5-[[2-[4-(diethylamino)piperidine-1-carbonyl]oxy-5-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]diazinan-1-yl]phosphonic acid?
The canonical SMILES for [2-[(5Z)-5-[[2-[4-(diethylamino)piperidine-1-carbonyl]oxy-5-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]diazinan-1-yl]phosphonic acid is CCN(CC)C1CCN(C(=O)Oc2ccc(F)cc2/C=C2\SC(N3CCCCN3P(=O)(O)O)=NC2=O)CC1.
What is the InChIKey of [2-[(5Z)-5-[[2-[4-(diethylamino)piperidine-1-carbonyl]oxy-5-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]diazinan-1-yl]phosphonic acid?
The InChIKey is CLMAUUCEPFYOST-PGMHBOJBSA-N. The full InChI is InChI=1S/C24H33FN5O6PS/c1-3-27(4-2)19-9-13-28(14-10-19)24(32)36-20-8-7-18(25)15-17(20)16-21-22(31)26-23(38-21)29-11-5-6-12-30(29)37(33,34)35/h7-8,15-16,19H,3-6,9-14H2,1-2H3,(H2,33,34,35)/b21-16-.
What are the key properties of [2-[(5Z)-5-[[2-[4-(diethylamino)piperidine-1-carbonyl]oxy-5-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]diazinan-1-yl]phosphonic acid?
[2-[(5Z)-5-[[2-[4-(diethylamino)piperidine-1-carbonyl]oxy-5-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]diazinan-1-yl]phosphonic acid has a molecular weight of 569.60 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5Z)-5-[[2-[4-(diethylamino)piperidine-1-carbonyl]oxy-5-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]diazinan-1-yl]phosphonic acid is sourced from PubChem (CID 89160519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).