(3S)-1-[(Z)-4-(2,6-dimethylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride

C23H30ClNO2S — CID 45260140

About (3S)-1-[(Z)-4-(2,6-dimethylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride

(3S)-1-[(Z)-4-(2,6-dimethylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45260140) has the molecular formula C23H30ClNO2S and a molecular weight of 420.02 g/mol. Its IUPAC name is (3S)-1-[(Z)-4-(2,6-dimethylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (3S)-1-[(Z)-4-(2,6-dimethylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride
• PubChem CID: 45260140
• Molecular Formula: C23H30ClNO2S
• Molecular Weight: 420.02 g/mol
• Exact Mass: 419.17
• IUPAC Name: (3S)-1-[(Z)-4-(2,6-dimethylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride
• SMILES: Cc1ccsc1/C(=C\CCN1CCC[C@H](C(=O)O)C1)c1c(C)cccc1C.Cl
• InChI: InChI=1S/C23H29NO2S.ClH/c1-16-7-4-8-17(2)21(16)20(22-18(3)11-14-27-22)10-6-13-24-12-5-9-19(15-24)23(25)26;/h4,7-8,10-11,14,19H,5-6,9,12-13,15H2,1-3H3,(H,25,26);1H/b20-10-;/t19-;/m0./s1
• InChIKey: GABQDMFEXLKNAA-TZYCVBGPSA-N
• XLogP: 5.71
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.02
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(Z)-4-(2,6-dimethylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride?

The IUPAC name of (3S)-1-[(Z)-4-(2,6-dimethylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride (CID 45260140) is (3S)-1-[(Z)-4-(2,6-dimethylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride.

What is the SMILES notation for (3S)-1-[(Z)-4-(2,6-dimethylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride?

The canonical SMILES for (3S)-1-[(Z)-4-(2,6-dimethylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride is Cc1ccsc1/C(=C\CCN1CCC[C@H](C(=O)O)C1)c1c(C)cccc1C.Cl.

What is the InChIKey of (3S)-1-[(Z)-4-(2,6-dimethylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride?

The InChIKey is GABQDMFEXLKNAA-TZYCVBGPSA-N. The full InChI is InChI=1S/C23H29NO2S.ClH/c1-16-7-4-8-17(2)21(16)20(22-18(3)11-14-27-22)10-6-13-24-12-5-9-19(15-24)23(25)26;/h4,7-8,10-11,14,19H,5-6,9,12-13,15H2,1-3H3,(H,25,26);1H/b20-10-;/t19-;/m0./s1.

What are the key properties of (3S)-1-[(Z)-4-(2,6-dimethylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride?

(3S)-1-[(Z)-4-(2,6-dimethylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 420.02 g/mol, XLogP of 5.71, 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-(2,6-dimethylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45260140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).