1-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride

C21H26ClNO2S — CID 70359988

IUPAC1-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1ccsc1/C(=C/CCN1CCCC(C(=O)O)C1)c1ccccc1.Cl
InChIInChI=1S/C21H25NO2S.ClH/c1-16-11-14-25-20(16)19(17-7-3-2-4-8-17)10-6-13-22-12-5-9-18(15-22)21(23)24;/h2-4,7-8,10-11,14,18H,5-6,9,12-13,15H2,1H3,(H,23,24);1H/b19-10+;
InChIKeyFQRVQBDDZYWMEM-ZIOFAICLSA-N
MW391.96 g/mol
LogP5.10
Rot. Bonds6

About 1-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride

1-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 70359988) has the molecular formula C21H26ClNO2S and a molecular weight of 391.96 g/mol. Its IUPAC name is 1-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID70359988
Molecular FormulaC21H26ClNO2S
Molecular Weight391.96 g/mol
Exact Mass391.14
IUPAC Name1-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1ccsc1/C(=C/CCN1CCCC(C(=O)O)C1)c1ccccc1.Cl
InChIInChI=1S/C21H25NO2S.ClH/c1-16-11-14-25-20(16)19(17-7-3-2-4-8-17)10-6-13-22-12-5-9-18(15-22)21(23)24;/h2-4,7-8,10-11,14,18H,5-6,9,12-13,15H2,1H3,(H,23,24);1H/b19-10+;
InChIKeyFQRVQBDDZYWMEM-ZIOFAICLSA-N
XLogP5.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.96
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride (CID 70359988) is 1-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride is Cc1ccsc1/C(=C/CCN1CCCC(C(=O)O)C1)c1ccccc1.Cl.
What is the InChIKey of 1-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is FQRVQBDDZYWMEM-ZIOFAICLSA-N. The full InChI is InChI=1S/C21H25NO2S.ClH/c1-16-11-14-25-20(16)19(17-7-3-2-4-8-17)10-6-13-22-12-5-9-18(15-22)21(23)24;/h2-4,7-8,10-11,14,18H,5-6,9,12-13,15H2,1H3,(H,23,24);1H/b19-10+;.
What are the key properties of 1-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
1-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 391.96 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 70359988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).