[N'-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamimidoyl] ethanimidothioate

C25H31FN6O3S2 — CID 90905383

IUPAC[N'-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamimidoyl] ethanimidothioate
SMILES[H]/N=C(\C)SC(N)=NS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H](C)N3CCCc4cc(F)ccc43)CC2)cc1
InChIInChI=1S/C25H31FN6O3S2/c1-17(32-11-3-4-19-16-20(26)5-10-23(19)32)24(33)31-14-12-30(13-15-31)21-6-8-22(9-7-21)37(34,35)29-25(28)36-18(2)27/h5-10,16-17,27H,3-4,11-15H2,1-2H3,(H2,28,29)/b27-18+/t17-/m1/s1
InChIKeyMGYWDQNLZAESMS-HNMUJXNASA-N
MW546.69 g/mol
LogP3.05
Rot. Bonds5

About [N'-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamimidoyl] ethanimidothioate

[N'-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamimidoyl] ethanimidothioate (PubChem CID 90905383) has the molecular formula C25H31FN6O3S2 and a molecular weight of 546.69 g/mol. Its IUPAC name is [N'-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamimidoyl] ethanimidothioate.

Molecular Properties

Compound Name[N'-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamimidoyl] ethanimidothioate
PubChem CID90905383
Molecular FormulaC25H31FN6O3S2
Molecular Weight546.69 g/mol
Exact Mass546.19
IUPAC Name[N'-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamimidoyl] ethanimidothioate
SMILES[H]/N=C(\C)SC(N)=NS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H](C)N3CCCc4cc(F)ccc43)CC2)cc1
InChIInChI=1S/C25H31FN6O3S2/c1-17(32-11-3-4-19-16-20(26)5-10-23(19)32)24(33)31-14-12-30(13-15-31)21-6-8-22(9-7-21)37(34,35)29-25(28)36-18(2)27/h5-10,16-17,27H,3-4,11-15H2,1-2H3,(H2,28,29)/b27-18+/t17-/m1/s1
InChIKeyMGYWDQNLZAESMS-HNMUJXNASA-N
XLogP3.05
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [N'-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamimidoyl] ethanimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [N'-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamimidoyl] ethanimidothioate?
The IUPAC name of [N'-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamimidoyl] ethanimidothioate (CID 90905383) is [N'-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamimidoyl] ethanimidothioate.
What is the SMILES notation for [N'-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamimidoyl] ethanimidothioate?
The canonical SMILES for [N'-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamimidoyl] ethanimidothioate is [H]/N=C(\C)SC(N)=NS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H](C)N3CCCc4cc(F)ccc43)CC2)cc1.
What is the InChIKey of [N'-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamimidoyl] ethanimidothioate?
The InChIKey is MGYWDQNLZAESMS-HNMUJXNASA-N. The full InChI is InChI=1S/C25H31FN6O3S2/c1-17(32-11-3-4-19-16-20(26)5-10-23(19)32)24(33)31-14-12-30(13-15-31)21-6-8-22(9-7-21)37(34,35)29-25(28)36-18(2)27/h5-10,16-17,27H,3-4,11-15H2,1-2H3,(H2,28,29)/b27-18+/t17-/m1/s1.
What are the key properties of [N'-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamimidoyl] ethanimidothioate?
[N'-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamimidoyl] ethanimidothioate has a molecular weight of 546.69 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylcarbamimidoyl] ethanimidothioate is sourced from PubChem (CID 90905383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).