acetic acid;1-[(5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide

C31H35N5O5S — CID 45127421

About acetic acid;1-[(5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide

acetic acid;1-[(5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide (PubChem CID 45127421) has the molecular formula C31H35N5O5S and a molecular weight of 589.72 g/mol. Its IUPAC name is acetic acid;1-[(5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: acetic acid;1-[(5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
• PubChem CID: 45127421
• Molecular Formula: C31H35N5O5S
• Molecular Weight: 589.72 g/mol
• Exact Mass: 589.24
• IUPAC Name: acetic acid;1-[(5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
• SMILES: CC(=O)O.CCCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCC(C(N)=O)CC3)=NC2=O)c1
• InChI: InChI=1S/C29H31N5O3S.C2H4O2/c1-2-3-16-37-24-11-7-8-21(17-24)26-22(19-34(32-26)23-9-5-4-6-10-23)18-25-28(36)31-29(38-25)33-14-12-20(13-15-33)27(30)35;1-2(3)4/h4-11,17-20H,2-3,12-16H2,1H3,(H2,30,35);1H3,(H,3,4)/b25-18-
• InChIKey: SGOWHGCDPZNWIE-OYEQKBROSA-N
• XLogP: 4.98
• TPSA: 140.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.72
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[(5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?

The IUPAC name of acetic acid;1-[(5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide (CID 45127421) is acetic acid;1-[(5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for acetic acid;1-[(5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?

The canonical SMILES for acetic acid;1-[(5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide is CC(=O)O.CCCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCC(C(N)=O)CC3)=NC2=O)c1.

What is the InChIKey of acetic acid;1-[(5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?

The InChIKey is SGOWHGCDPZNWIE-OYEQKBROSA-N. The full InChI is InChI=1S/C29H31N5O3S.C2H4O2/c1-2-3-16-37-24-11-7-8-21(17-24)26-22(19-34(32-26)23-9-5-4-6-10-23)18-25-28(36)31-29(38-25)33-14-12-20(13-15-33)27(30)35;1-2(3)4/h4-11,17-20H,2-3,12-16H2,1H3,(H2,30,35);1H3,(H,3,4)/b25-18-;.

What are the key properties of acetic acid;1-[(5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?

acetic acid;1-[(5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 589.72 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;1-[(5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 45127421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).