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

C22H30ClNO4S2 — CID 45263312

IUPAC1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCOCc1ccsc1C(=CCCN1CCC(C(=O)O)CC1)c1sccc1COC.Cl
InChIInChI=1S/C22H29NO4S2.ClH/c1-26-14-17-7-12-28-20(17)19(21-18(15-27-2)8-13-29-21)4-3-9-23-10-5-16(6-11-23)22(24)25;/h4,7-8,12-13,16H,3,5-6,9-11,14-15H2,1-2H3,(H,24,25);1H
InChIKeyFAASYWHJSCLDTE-UHFFFAOYSA-N
MW472.07 g/mol
LogP5.14
Rot. Bonds10

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

1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 45263312) 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-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID45263312
Molecular FormulaC22H30ClNO4S2
Molecular Weight472.07 g/mol
Exact Mass471.13
IUPAC Name1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCOCc1ccsc1C(=CCCN1CCC(C(=O)O)CC1)c1sccc1COC.Cl
InChIInChI=1S/C22H29NO4S2.ClH/c1-26-14-17-7-12-28-20(17)19(21-18(15-27-2)8-13-29-21)4-3-9-23-10-5-16(6-11-23)22(24)25;/h4,7-8,12-13,16H,3,5-6,9-11,14-15H2,1-2H3,(H,24,25);1H
InChIKeyFAASYWHJSCLDTE-UHFFFAOYSA-N
XLogP5.14
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 ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 45265773
1-[2-[[3-(methoxymethyl)thiophene-2-carbonyl]-methylamino]acetyl]piperidine-4-carboxylic acid
CID 120525452
(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;(E)-but-2-enedioic acid
CID 71664141
(2R)-1-[3-(methoxymethyl)thiophene-2-carbonyl]piperidine-2-carboxylic acid
CID 120537327
1-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 70359988
1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine
CID 143629002
1-[4-(1-ethylpyrrol-2-yl)-4-(3-ethylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 54043289
1-[(Z)-4-(2-methoxyphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 23048932
(3R)-1-[4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid
CID 54419442
1-[(2-methylthiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 130581527
1-[4-(3-ethylthiophen-2-yl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 67925349
1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidine-4-carboxylic acid
CID 162641304

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride (CID 45263312) is 1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride is COCc1ccsc1C(=CCCN1CCC(C(=O)O)CC1)c1sccc1COC.Cl.
What is the InChIKey of 1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is FAASYWHJSCLDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4S2.ClH/c1-26-14-17-7-12-28-20(17)19(21-18(15-27-2)8-13-29-21)4-3-9-23-10-5-16(6-11-23)22(24)25;/h4,7-8,12-13,16H,3,5-6,9-11,14-15H2,1-2H3,(H,24,25);1H.
What are the key properties of 1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride?
1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 472.07 g/mol, XLogP of 5.14, 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-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 45263312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).