N-[N'-(4-ethyl-7-propan-2-yl-4,5-dihydrothiepin-2-yl)-N-[1-(4-methylpiperazin-1-yl)pentylidene]carbamimidoyl]-N'-[1-(4-fluorophenyl)ethyl]ethanimidamide

C32H49FN6S — CID 91059678

About N-[N'-(4-ethyl-7-propan-2-yl-4,5-dihydrothiepin-2-yl)-N-[1-(4-methylpiperazin-1-yl)pentylidene]carbamimidoyl]-N'-[1-(4-fluorophenyl)ethyl]ethanimidamide

N-[N'-(4-ethyl-7-propan-2-yl-4,5-dihydrothiepin-2-yl)-N-[1-(4-methylpiperazin-1-yl)pentylidene]carbamimidoyl]-N'-[1-(4-fluorophenyl)ethyl]ethanimidamide (PubChem CID 91059678) has the molecular formula C32H49FN6S and a molecular weight of 568.85 g/mol. Its IUPAC name is N-[N'-(4-ethyl-7-propan-2-yl-4,5-dihydrothiepin-2-yl)-N-[1-(4-methylpiperazin-1-yl)pentylidene]carbamimidoyl]-N'-[1-(4-fluorophenyl)ethyl]ethanimidamide.

Molecular Properties

• Compound Name: N-[N'-(4-ethyl-7-propan-2-yl-4,5-dihydrothiepin-2-yl)-N-[1-(4-methylpiperazin-1-yl)pentylidene]carbamimidoyl]-N'-[1-(4-fluorophenyl)ethyl]ethanimidamide
• PubChem CID: 91059678
• Molecular Formula: C32H49FN6S
• Molecular Weight: 568.85 g/mol
• Exact Mass: 568.37
• IUPAC Name: N-[N'-(4-ethyl-7-propan-2-yl-4,5-dihydrothiepin-2-yl)-N-[1-(4-methylpiperazin-1-yl)pentylidene]carbamimidoyl]-N'-[1-(4-fluorophenyl)ethyl]ethanimidamide
• SMILES: CCCCC(=NC(=NC1=CC(CC)CC=C(C(C)C)S1)N/C(C)=N/C(C)c1ccc(F)cc1)N1CCN(C)CC1
• InChI: InChI=1S/C32H49FN6S/c1-8-10-11-30(39-20-18-38(7)19-21-39)36-32(35-25(6)34-24(5)27-13-15-28(33)16-14-27)37-31-22-26(9-2)12-17-29(40-31)23(3)4/h13-17,22-24,26H,8-12,18-21H2,1-7H3,(H,34,35,37)
• InChIKey: YMGMTXIRPPVNQF-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 55.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.85
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[N'-(4-ethyl-7-propan-2-yl-4,5-dihydrothiepin-2-yl)-N-[1-(4-methylpiperazin-1-yl)pentylidene]carbamimidoyl]-N'-[1-(4-fluorophenyl)ethyl]ethanimidamide?

The IUPAC name of N-[N'-(4-ethyl-7-propan-2-yl-4,5-dihydrothiepin-2-yl)-N-[1-(4-methylpiperazin-1-yl)pentylidene]carbamimidoyl]-N'-[1-(4-fluorophenyl)ethyl]ethanimidamide (CID 91059678) is N-[N'-(4-ethyl-7-propan-2-yl-4,5-dihydrothiepin-2-yl)-N-[1-(4-methylpiperazin-1-yl)pentylidene]carbamimidoyl]-N'-[1-(4-fluorophenyl)ethyl]ethanimidamide.

What is the SMILES notation for N-[N'-(4-ethyl-7-propan-2-yl-4,5-dihydrothiepin-2-yl)-N-[1-(4-methylpiperazin-1-yl)pentylidene]carbamimidoyl]-N'-[1-(4-fluorophenyl)ethyl]ethanimidamide?

The canonical SMILES for N-[N'-(4-ethyl-7-propan-2-yl-4,5-dihydrothiepin-2-yl)-N-[1-(4-methylpiperazin-1-yl)pentylidene]carbamimidoyl]-N'-[1-(4-fluorophenyl)ethyl]ethanimidamide is CCCCC(=NC(=NC1=CC(CC)CC=C(C(C)C)S1)N/C(C)=N/C(C)c1ccc(F)cc1)N1CCN(C)CC1.

What is the InChIKey of N-[N'-(4-ethyl-7-propan-2-yl-4,5-dihydrothiepin-2-yl)-N-[1-(4-methylpiperazin-1-yl)pentylidene]carbamimidoyl]-N'-[1-(4-fluorophenyl)ethyl]ethanimidamide?

The InChIKey is YMGMTXIRPPVNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49FN6S/c1-8-10-11-30(39-20-18-38(7)19-21-39)36-32(35-25(6)34-24(5)27-13-15-28(33)16-14-27)37-31-22-26(9-2)12-17-29(40-31)23(3)4/h13-17,22-24,26H,8-12,18-21H2,1-7H3,(H,34,35,37).

What are the key properties of N-[N'-(4-ethyl-7-propan-2-yl-4,5-dihydrothiepin-2-yl)-N-[1-(4-methylpiperazin-1-yl)pentylidene]carbamimidoyl]-N'-[1-(4-fluorophenyl)ethyl]ethanimidamide?

N-[N'-(4-ethyl-7-propan-2-yl-4,5-dihydrothiepin-2-yl)-N-[1-(4-methylpiperazin-1-yl)pentylidene]carbamimidoyl]-N'-[1-(4-fluorophenyl)ethyl]ethanimidamide has a molecular weight of 568.85 g/mol, XLogP of 7.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N'-(4-ethyl-7-propan-2-yl-4,5-dihydrothiepin-2-yl)-N-[1-(4-methylpiperazin-1-yl)pentylidene]carbamimidoyl]-N'-[1-(4-fluorophenyl)ethyl]ethanimidamide is sourced from PubChem (CID 91059678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).