(3S,4S)-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid

C25H27FN2O4S2 — CID 69345675

About (3S,4S)-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid

(3S,4S)-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid (PubChem CID 69345675) has the molecular formula C25H27FN2O4S2 and a molecular weight of 502.63 g/mol. Its IUPAC name is (3S,4S)-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
• PubChem CID: 69345675
• Molecular Formula: C25H27FN2O4S2
• Molecular Weight: 502.63 g/mol
• Exact Mass: 502.14
• IUPAC Name: (3S,4S)-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc(C(=O)CC[C@H]3CCN(CCSc4ccc(F)s4)C[C@H]3C(=O)O)c2c1
• InChI: InChI=1S/C25H27FN2O4S2/c1-32-17-3-4-21-19(14-17)18(8-10-27-21)22(29)5-2-16-9-11-28(15-20(16)25(30)31)12-13-33-24-7-6-23(26)34-24/h3-4,6-8,10,14,16,20H,2,5,9,11-13,15H2,1H3,(H,30,31)/t16-,20+/m0/s1
• InChIKey: AQSWEBUXDOYVSQ-OXJNMPFZSA-N
• XLogP: 5.22
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.63
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid?

The IUPAC name of (3S,4S)-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid (CID 69345675) is (3S,4S)-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3S,4S)-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3S,4S)-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid is COc1ccc2nccc(C(=O)CC[C@H]3CCN(CCSc4ccc(F)s4)C[C@H]3C(=O)O)c2c1.

What is the InChIKey of (3S,4S)-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid?

The InChIKey is AQSWEBUXDOYVSQ-OXJNMPFZSA-N. The full InChI is InChI=1S/C25H27FN2O4S2/c1-32-17-3-4-21-19(14-17)18(8-10-27-21)22(29)5-2-16-9-11-28(15-20(16)25(30)31)12-13-33-24-7-6-23(26)34-24/h3-4,6-8,10,14,16,20H,2,5,9,11-13,15H2,1H3,(H,30,31)/t16-,20+/m0/s1.

What are the key properties of (3S,4S)-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid?

(3S,4S)-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid has a molecular weight of 502.63 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 69345675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).