(3S)-1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride

C22H28ClNO2S — CID 45264361

About (3S)-1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride

(3S)-1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45264361) has the molecular formula C22H28ClNO2S and a molecular weight of 405.99 g/mol. Its IUPAC name is (3S)-1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (3S)-1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride
• PubChem CID: 45264361
• Molecular Formula: C22H28ClNO2S
• Molecular Weight: 405.99 g/mol
• Exact Mass: 405.15
• IUPAC Name: (3S)-1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride
• SMILES: Cc1ccccc1/C(=C/CCN1CCC[C@H](C(=O)O)C1)c1sccc1C.Cl
• InChI: InChI=1S/C22H27NO2S.ClH/c1-16-7-3-4-9-19(16)20(21-17(2)11-14-26-21)10-6-13-23-12-5-8-18(15-23)22(24)25;/h3-4,7,9-11,14,18H,5-6,8,12-13,15H2,1-2H3,(H,24,25);1H/b20-10-;/t18-;/m0./s1
• InChIKey: KKZCUEUXKVGHAR-ZIGRZJICSA-N
• XLogP: 5.41
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.99
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride?

The IUPAC name of (3S)-1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride (CID 45264361) is (3S)-1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride.

What is the SMILES notation for (3S)-1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride?

The canonical SMILES for (3S)-1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride is Cc1ccccc1/C(=C/CCN1CCC[C@H](C(=O)O)C1)c1sccc1C.Cl.

What is the InChIKey of (3S)-1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride?

The InChIKey is KKZCUEUXKVGHAR-ZIGRZJICSA-N. The full InChI is InChI=1S/C22H27NO2S.ClH/c1-16-7-3-4-9-19(16)20(21-17(2)11-14-26-21)10-6-13-23-12-5-8-18(15-23)22(24)25;/h3-4,7,9-11,14,18H,5-6,8,12-13,15H2,1-2H3,(H,24,25);1H/b20-10-;/t18-;/m0./s1.

What are the key properties of (3S)-1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride?

(3S)-1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 405.99 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45264361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).