N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide

C27H32FN5O3S2 — CID 59465699

About N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide

N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide (PubChem CID 59465699) has the molecular formula C27H32FN5O3S2 and a molecular weight of 557.72 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide
• PubChem CID: 59465699
• Molecular Formula: C27H32FN5O3S2
• Molecular Weight: 557.72 g/mol
• Exact Mass: 557.19
• IUPAC Name: N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide
• SMILES: Cc1nc(NS(=O)(=O)c2ccc(N3CCN(C(=O)[C@@H](C)N4CCCc5cc(F)ccc54)CC3)cc2)sc1C
• InChI: InChI=1S/C27H32FN5O3S2/c1-18-20(3)37-27(29-18)30-38(35,36)24-9-7-23(8-10-24)31-13-15-32(16-14-31)26(34)19(2)33-12-4-5-21-17-22(28)6-11-25(21)33/h6-11,17,19H,4-5,12-16H2,1-3H3,(H,29,30)/t19-/m1/s1
• InChIKey: CKCAOFMVWLFUTC-LJQANCHMSA-N
• XLogP: 4.19
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.72
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide?

The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide (CID 59465699) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide.

What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide?

The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide is Cc1nc(NS(=O)(=O)c2ccc(N3CCN(C(=O)[C@@H](C)N4CCCc5cc(F)ccc54)CC3)cc2)sc1C.

What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide?

The InChIKey is CKCAOFMVWLFUTC-LJQANCHMSA-N. The full InChI is InChI=1S/C27H32FN5O3S2/c1-18-20(3)37-27(29-18)30-38(35,36)24-9-7-23(8-10-24)31-13-15-32(16-14-31)26(34)19(2)33-12-4-5-21-17-22(28)6-11-25(21)33/h6-11,17,19H,4-5,12-16H2,1-3H3,(H,29,30)/t19-/m1/s1.

What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide?

N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide has a molecular weight of 557.72 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 59465699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).