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

C20H26ClNO2S2 — CID 45265761

IUPAC1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-2-carboxylic acid;hydrochloride
SMILESCc1ccsc1C(=CCCN1CCCCC1C(=O)O)c1sccc1C.Cl
InChIInChI=1S/C20H25NO2S2.ClH/c1-14-8-12-24-18(14)16(19-15(2)9-13-25-19)6-5-11-21-10-4-3-7-17(21)20(22)23;/h6,8-9,12-13,17H,3-5,7,10-11H2,1-2H3,(H,22,23);1H
InChIKeyWUXSBNRAAXGPKM-UHFFFAOYSA-N
MW412.02 g/mol
LogP5.61
Rot. Bonds6

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

1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-2-carboxylic acid;hydrochloride (PubChem CID 45265761) 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-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-2-carboxylic acid;hydrochloride
PubChem CID45265761
Molecular FormulaC20H26ClNO2S2
Molecular Weight412.02 g/mol
Exact Mass411.11
IUPAC Name1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-2-carboxylic acid;hydrochloride
SMILESCc1ccsc1C(=CCCN1CCCCC1C(=O)O)c1sccc1C.Cl
InChIInChI=1S/C20H25NO2S2.ClH/c1-14-8-12-24-18(14)16(19-15(2)9-13-25-19)6-5-11-21-10-4-3-7-17(21)20(22)23;/h6,8-9,12-13,17H,3-5,7,10-11H2,1-2H3,(H,22,23);1H
InChIKeyWUXSBNRAAXGPKM-UHFFFAOYSA-N
XLogP5.61
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 ≤ 55.61
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-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-2-carboxylic acid;hydrochloride (CID 45265761) is 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-2-carboxylic acid;hydrochloride is Cc1ccsc1C(=CCCN1CCCCC1C(=O)O)c1sccc1C.Cl.
What is the InChIKey of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-2-carboxylic acid;hydrochloride?
The InChIKey is WUXSBNRAAXGPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S2.ClH/c1-14-8-12-24-18(14)16(19-15(2)9-13-25-19)6-5-11-21-10-4-3-7-17(21)20(22)23;/h6,8-9,12-13,17H,3-5,7,10-11H2,1-2H3,(H,22,23);1H.
What are the key properties of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-2-carboxylic acid;hydrochloride?
1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-2-carboxylic acid;hydrochloride has a molecular weight of 412.02 g/mol, XLogP of 5.61, 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-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 45265761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).