1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride

C26H38ClNO4S2 — CID 45263318

About 1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride

1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride (PubChem CID 45263318) has the molecular formula C26H38ClNO4S2 and a molecular weight of 528.18 g/mol. Its IUPAC name is 1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride
• PubChem CID: 45263318
• Molecular Formula: C26H38ClNO4S2
• Molecular Weight: 528.18 g/mol
• Exact Mass: 527.19
• IUPAC Name: 1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride
• SMILES: CC(C)OCc1ccsc1C(=CCCN1CCCCC1C(=O)O)c1sccc1COC(C)C.Cl
• InChI: InChI=1S/C26H37NO4S2.ClH/c1-18(2)30-16-20-10-14-32-24(20)22(25-21(11-15-33-25)17-31-19(3)4)8-7-13-27-12-6-5-9-23(27)26(28)29;/h8,10-11,14-15,18-19,23H,5-7,9,12-13,16-17H2,1-4H3,(H,28,29);1H
• InChIKey: RLSVAPXLXPVYMV-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.18
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride?

The IUPAC name of 1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride (CID 45263318) is 1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride.

What is the SMILES notation for 1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride?

The canonical SMILES for 1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride is CC(C)OCc1ccsc1C(=CCCN1CCCCC1C(=O)O)c1sccc1COC(C)C.Cl.

What is the InChIKey of 1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride?

The InChIKey is RLSVAPXLXPVYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO4S2.ClH/c1-18(2)30-16-20-10-14-32-24(20)22(25-21(11-15-33-25)17-31-19(3)4)8-7-13-27-12-6-5-9-23(27)26(28)29;/h8,10-11,14-15,18-19,23H,5-7,9,12-13,16-17H2,1-4H3,(H,28,29);1H.

What are the key properties of 1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride?

1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride has a molecular weight of 528.18 g/mol, XLogP of 6.84, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 45263318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).