(3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid

C24H26FN3O4S2 — CID 69346381

About (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid

(3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid (PubChem CID 69346381) has the molecular formula C24H26FN3O4S2 and a molecular weight of 503.62 g/mol. Its IUPAC name is (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid
• PubChem CID: 69346381
• Molecular Formula: C24H26FN3O4S2
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.13
• IUPAC Name: (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2ncc(F)c(C(=O)CC[C@H]3CCN(CCSc4nccs4)C[C@H]3C(=O)O)c2c1
• InChI: InChI=1S/C24H26FN3O4S2/c1-32-16-3-4-20-17(12-16)22(19(25)13-27-20)21(29)5-2-15-6-8-28(14-18(15)23(30)31)9-11-34-24-26-7-10-33-24/h3-4,7,10,12-13,15,18H,2,5-6,8-9,11,14H2,1H3,(H,30,31)/t15-,18+/m0/s1
• InChIKey: NAMQGDRHXVXKDN-MAUKXSAKSA-N
• XLogP: 4.62
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid?

The IUPAC name of (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid (CID 69346381) is (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid is COc1ccc2ncc(F)c(C(=O)CC[C@H]3CCN(CCSc4nccs4)C[C@H]3C(=O)O)c2c1.

What is the InChIKey of (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid?

The InChIKey is NAMQGDRHXVXKDN-MAUKXSAKSA-N. The full InChI is InChI=1S/C24H26FN3O4S2/c1-32-16-3-4-20-17(12-16)22(19(25)13-27-20)21(29)5-2-15-6-8-28(14-18(15)23(30)31)9-11-34-24-26-7-10-33-24/h3-4,7,10,12-13,15,18H,2,5-6,8-9,11,14H2,1H3,(H,30,31)/t15-,18+/m0/s1.

What are the key properties of (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid?

(3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid has a molecular weight of 503.62 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 69346381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).