(Z)-3-[4-[(4-aminophenyl)methylsulfanyl]piperazin-4-ium-1-yl]-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide

C26H32F2N5O2S+ — CID 145478798

About (Z)-3-[4-[(4-aminophenyl)methylsulfanyl]piperazin-4-ium-1-yl]-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide

(Z)-3-[4-[(4-aminophenyl)methylsulfanyl]piperazin-4-ium-1-yl]-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide (PubChem CID 145478798) has the molecular formula C26H32F2N5O2S+ and a molecular weight of 516.64 g/mol. Its IUPAC name is (Z)-3-[4-[(4-aminophenyl)methylsulfanyl]piperazin-4-ium-1-yl]-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[4-[(4-aminophenyl)methylsulfanyl]piperazin-4-ium-1-yl]-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide
• PubChem CID: 145478798
• Molecular Formula: C26H32F2N5O2S+
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.22
• IUPAC Name: (Z)-3-[4-[(4-aminophenyl)methylsulfanyl]piperazin-4-ium-1-yl]-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide
• SMILES: [H]/N=C/C(=C(/OCC1(C)CC1)C(=O)Nc1cc(F)cc(F)c1)N1CC[NH+](SCc2ccc(N)cc2)CC1
• InChI: InChI=1S/C26H31F2N5O2S/c1-26(6-7-26)17-35-24(25(34)31-22-13-19(27)12-20(28)14-22)23(15-29)32-8-10-33(11-9-32)36-16-18-2-4-21(30)5-3-18/h2-5,12-15,29H,6-11,16-17,30H2,1H3,(H,31,34)/p+1/b24-23-,29-15+
• InChIKey: BUAGJVNLJVFVQX-JZLOBLLDSA-O
• XLogP: 3.21
• TPSA: 95.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(4-aminophenyl)methylsulfanyl]piperazin-4-ium-1-yl]-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide?

The IUPAC name of (Z)-3-[4-[(4-aminophenyl)methylsulfanyl]piperazin-4-ium-1-yl]-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide (CID 145478798) is (Z)-3-[4-[(4-aminophenyl)methylsulfanyl]piperazin-4-ium-1-yl]-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide.

What is the SMILES notation for (Z)-3-[4-[(4-aminophenyl)methylsulfanyl]piperazin-4-ium-1-yl]-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide?

The canonical SMILES for (Z)-3-[4-[(4-aminophenyl)methylsulfanyl]piperazin-4-ium-1-yl]-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide is [H]/N=C/C(=C(/OCC1(C)CC1)C(=O)Nc1cc(F)cc(F)c1)N1CC[NH+](SCc2ccc(N)cc2)CC1.

What is the InChIKey of (Z)-3-[4-[(4-aminophenyl)methylsulfanyl]piperazin-4-ium-1-yl]-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide?

The InChIKey is BUAGJVNLJVFVQX-JZLOBLLDSA-O. The full InChI is InChI=1S/C26H31F2N5O2S/c1-26(6-7-26)17-35-24(25(34)31-22-13-19(27)12-20(28)14-22)23(15-29)32-8-10-33(11-9-32)36-16-18-2-4-21(30)5-3-18/h2-5,12-15,29H,6-11,16-17,30H2,1H3,(H,31,34)/p+1/b24-23-,29-15+.

What are the key properties of (Z)-3-[4-[(4-aminophenyl)methylsulfanyl]piperazin-4-ium-1-yl]-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide?

(Z)-3-[4-[(4-aminophenyl)methylsulfanyl]piperazin-4-ium-1-yl]-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide has a molecular weight of 516.64 g/mol, XLogP of 3.21, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[(4-aminophenyl)methylsulfanyl]piperazin-4-ium-1-yl]-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide is sourced from PubChem (CID 145478798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).