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

C22H30ClNO4S2 — CID 45265751

IUPAC1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride
SMILESCOCc1ccsc1C(=CCCN1CCCCC1C(=O)O)c1sccc1COC.Cl
InChIInChI=1S/C22H29NO4S2.ClH/c1-26-14-16-8-12-28-20(16)18(21-17(15-27-2)9-13-29-21)6-5-11-23-10-4-3-7-19(23)22(24)25;/h6,8-9,12-13,19H,3-5,7,10-11,14-15H2,1-2H3,(H,24,25);1H
InChIKeyDXTBBRGIJZMBHU-UHFFFAOYSA-N
MW472.07 g/mol
LogP5.29
Rot. Bonds10

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

1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride (PubChem CID 45265751) has the molecular formula C22H30ClNO4S2 and a molecular weight of 472.07 g/mol. Its IUPAC name is 1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride
PubChem CID45265751
Molecular FormulaC22H30ClNO4S2
Molecular Weight472.07 g/mol
Exact Mass471.13
IUPAC Name1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride
SMILESCOCc1ccsc1C(=CCCN1CCCCC1C(=O)O)c1sccc1COC.Cl
InChIInChI=1S/C22H29NO4S2.ClH/c1-26-14-16-8-12-28-20(16)18(21-17(15-27-2)9-13-29-21)6-5-11-23-10-4-3-7-19(23)22(24)25;/h6,8-9,12-13,19H,3-5,7,10-11,14-15H2,1-2H3,(H,24,25);1H
InChIKeyDXTBBRGIJZMBHU-UHFFFAOYSA-N
XLogP5.29
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.07
LogP ≤ 55.29
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-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride (CID 45265751) is 1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride is COCc1ccsc1C(=CCCN1CCCCC1C(=O)O)c1sccc1COC.Cl.
What is the InChIKey of 1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride?
The InChIKey is DXTBBRGIJZMBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4S2.ClH/c1-26-14-16-8-12-28-20(16)18(21-17(15-27-2)9-13-29-21)6-5-11-23-10-4-3-7-19(23)22(24)25;/h6,8-9,12-13,19H,3-5,7,10-11,14-15H2,1-2H3,(H,24,25);1H.
What are the key properties of 1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride?
1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride has a molecular weight of 472.07 g/mol, XLogP of 5.29, 10 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-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 45265751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).