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

C32H34ClNO4S2 — CID 45265768

IUPAC1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCCN1CCC=C(c1sccc1COc1ccccc1)c1sccc1COc1ccccc1
InChIInChI=1S/C32H33NO4S2.ClH/c34-32(35)29-15-7-8-18-33(29)19-9-14-28(30-24(16-20-38-30)22-36-26-10-3-1-4-11-26)31-25(17-21-39-31)23-37-27-12-5-2-6-13-27;/h1-6,10-14,16-17,20-21,29H,7-9,15,18-19,22-23H2,(H,34,35);1H
InChIKeyAQRHSZWOVMHWMQ-UHFFFAOYSA-N
MW596.21 g/mol
LogP8.15
Rot. Bonds12

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

1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride (PubChem CID 45265768) has the molecular formula C32H34ClNO4S2 and a molecular weight of 596.21 g/mol. Its IUPAC name is 1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride
PubChem CID45265768
Molecular FormulaC32H34ClNO4S2
Molecular Weight596.21 g/mol
Exact Mass595.16
IUPAC Name1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCCN1CCC=C(c1sccc1COc1ccccc1)c1sccc1COc1ccccc1
InChIInChI=1S/C32H33NO4S2.ClH/c34-32(35)29-15-7-8-18-33(29)19-9-14-28(30-24(16-20-38-30)22-36-26-10-3-1-4-11-26)31-25(17-21-39-31)23-37-27-12-5-2-6-13-27;/h1-6,10-14,16-17,20-21,29H,7-9,15,18-19,22-23H2,(H,34,35);1H
InChIKeyAQRHSZWOVMHWMQ-UHFFFAOYSA-N
XLogP8.15
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.21
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride (CID 45265768) is 1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCCCN1CCC=C(c1sccc1COc1ccccc1)c1sccc1COc1ccccc1.
What is the InChIKey of 1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride?
The InChIKey is AQRHSZWOVMHWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO4S2.ClH/c34-32(35)29-15-7-8-18-33(29)19-9-14-28(30-24(16-20-38-30)22-36-26-10-3-1-4-11-26)31-25(17-21-39-31)23-37-27-12-5-2-6-13-27;/h1-6,10-14,16-17,20-21,29H,7-9,15,18-19,22-23H2,(H,34,35);1H.
What are the key properties of 1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride?
1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride has a molecular weight of 596.21 g/mol, XLogP of 8.15, 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-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 45265768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).