N-[(4-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide

C29H28FN7O2S — CID 66639327

About N-[(4-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide

N-[(4-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide (PubChem CID 66639327) has the molecular formula C29H28FN7O2S and a molecular weight of 557.66 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
• PubChem CID: 66639327
• Molecular Formula: C29H28FN7O2S
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.20
• IUPAC Name: N-[(4-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
• SMILES: Cc1csc(NC(=O)c2cccc(CN3CCN(c4ncccn4)CC3)c2)c1C(=O)NN=Cc1ccc(F)cc1
• InChI: InChI=1S/C29H28FN7O2S/c1-20-19-40-28(25(20)27(39)35-33-17-21-6-8-24(30)9-7-21)34-26(38)23-5-2-4-22(16-23)18-36-12-14-37(15-13-36)29-31-10-3-11-32-29/h2-11,16-17,19H,12-15,18H2,1H3,(H,34,38)(H,35,39)
• InChIKey: GYYUHNXUFHPOIW-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 102.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?

The IUPAC name of N-[(4-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide (CID 66639327) is N-[(4-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide.

What is the SMILES notation for N-[(4-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?

The canonical SMILES for N-[(4-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide is Cc1csc(NC(=O)c2cccc(CN3CCN(c4ncccn4)CC3)c2)c1C(=O)NN=Cc1ccc(F)cc1.

What is the InChIKey of N-[(4-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?

The InChIKey is GYYUHNXUFHPOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O2S/c1-20-19-40-28(25(20)27(39)35-33-17-21-6-8-24(30)9-7-21)34-26(38)23-5-2-4-22(16-23)18-36-12-14-37(15-13-36)29-31-10-3-11-32-29/h2-11,16-17,19H,12-15,18H2,1H3,(H,34,38)(H,35,39).

What are the key properties of N-[(4-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?

N-[(4-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide has a molecular weight of 557.66 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 66639327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).