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

C20H26ClNO2S2 — CID 45263296

IUPAC1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCc1ccsc1C(=CCCN1CCC(C(=O)O)CC1)c1sccc1C.Cl
InChIInChI=1S/C20H25NO2S2.ClH/c1-14-7-12-24-18(14)17(19-15(2)8-13-25-19)4-3-9-21-10-5-16(6-11-21)20(22)23;/h4,7-8,12-13,16H,3,5-6,9-11H2,1-2H3,(H,22,23);1H
InChIKeyFJFOZETWOKQNSR-UHFFFAOYSA-N
MW412.02 g/mol
LogP5.47
Rot. Bonds6

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

1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 45263296) has the molecular formula C20H26ClNO2S2 and a molecular weight of 412.02 g/mol. Its IUPAC name is 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID45263296
Molecular FormulaC20H26ClNO2S2
Molecular Weight412.02 g/mol
Exact Mass411.11
IUPAC Name1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCc1ccsc1C(=CCCN1CCC(C(=O)O)CC1)c1sccc1C.Cl
InChIInChI=1S/C20H25NO2S2.ClH/c1-14-7-12-24-18(14)17(19-15(2)8-13-25-19)4-3-9-21-10-5-16(6-11-21)20(22)23;/h4,7-8,12-13,16H,3,5-6,9-11H2,1-2H3,(H,22,23);1H
InChIKeyFJFOZETWOKQNSR-UHFFFAOYSA-N
XLogP5.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.02
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-4-carboxylic acid;hydrochloride (CID 45263296) is 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-4-carboxylic acid;hydrochloride is Cc1ccsc1C(=CCCN1CCC(C(=O)O)CC1)c1sccc1C.Cl.
What is the InChIKey of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is FJFOZETWOKQNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S2.ClH/c1-14-7-12-24-18(14)17(19-15(2)8-13-25-19)4-3-9-21-10-5-16(6-11-21)20(22)23;/h4,7-8,12-13,16H,3,5-6,9-11H2,1-2H3,(H,22,23);1H.
What are the key properties of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-4-carboxylic acid;hydrochloride?
1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 412.02 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 45263296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).