(3R)-1-[5,5-bis(3-methylthiophen-2-yl)pent-4-enyl]piperidine-3-carboxylic acid;hydrochloride

C21H28ClNO2S2 — CID 45261646

IUPAC(3R)-1-[5,5-bis(3-methylthiophen-2-yl)pent-4-enyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1ccsc1C(=CCCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.Cl
InChIInChI=1S/C21H27NO2S2.ClH/c1-15-8-12-25-19(15)18(20-16(2)9-13-26-20)7-3-4-10-22-11-5-6-17(14-22)21(23)24;/h7-9,12-13,17H,3-6,10-11,14H2,1-2H3,(H,23,24);1H/t17-;/m1./s1
InChIKeyXFJWKSZFBFJGHF-UNTBIKODSA-N
MW426.05 g/mol
LogP5.86
Rot. Bonds7

About (3R)-1-[5,5-bis(3-methylthiophen-2-yl)pent-4-enyl]piperidine-3-carboxylic acid;hydrochloride

(3R)-1-[5,5-bis(3-methylthiophen-2-yl)pent-4-enyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45261646) has the molecular formula C21H28ClNO2S2 and a molecular weight of 426.05 g/mol. Its IUPAC name is (3R)-1-[5,5-bis(3-methylthiophen-2-yl)pent-4-enyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[5,5-bis(3-methylthiophen-2-yl)pent-4-enyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45261646
Molecular FormulaC21H28ClNO2S2
Molecular Weight426.05 g/mol
Exact Mass425.12
IUPAC Name(3R)-1-[5,5-bis(3-methylthiophen-2-yl)pent-4-enyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1ccsc1C(=CCCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.Cl
InChIInChI=1S/C21H27NO2S2.ClH/c1-15-8-12-25-19(15)18(20-16(2)9-13-26-20)7-3-4-10-22-11-5-6-17(14-22)21(23)24;/h7-9,12-13,17H,3-6,10-11,14H2,1-2H3,(H,23,24);1H/t17-;/m1./s1
InChIKeyXFJWKSZFBFJGHF-UNTBIKODSA-N
XLogP5.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.05
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R)-1-[5,5-bis(3-methylthiophen-2-yl)pent-4-enyl]piperidine-3-carboxylic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5,5-bis(3-methylthiophen-2-yl)pent-4-enyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[5,5-bis(3-methylthiophen-2-yl)pent-4-enyl]piperidine-3-carboxylic acid;hydrochloride (CID 45261646) is (3R)-1-[5,5-bis(3-methylthiophen-2-yl)pent-4-enyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[5,5-bis(3-methylthiophen-2-yl)pent-4-enyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[5,5-bis(3-methylthiophen-2-yl)pent-4-enyl]piperidine-3-carboxylic acid;hydrochloride is Cc1ccsc1C(=CCCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.Cl.
What is the InChIKey of (3R)-1-[5,5-bis(3-methylthiophen-2-yl)pent-4-enyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is XFJWKSZFBFJGHF-UNTBIKODSA-N. The full InChI is InChI=1S/C21H27NO2S2.ClH/c1-15-8-12-25-19(15)18(20-16(2)9-13-26-20)7-3-4-10-22-11-5-6-17(14-22)21(23)24;/h7-9,12-13,17H,3-6,10-11,14H2,1-2H3,(H,23,24);1H/t17-;/m1./s1.
What are the key properties of (3R)-1-[5,5-bis(3-methylthiophen-2-yl)pent-4-enyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[5,5-bis(3-methylthiophen-2-yl)pent-4-enyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 426.05 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5,5-bis(3-methylthiophen-2-yl)pent-4-enyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45261646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).