1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidine-4-carboxylic acid

C20H25NO2S2 — CID 162641304

IUPAC1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidine-4-carboxylic acid
SMILES[2H]C1([2H])N(CCC=C(c2sccc2C)c2sccc2C)C([2H])([2H])C([2H])([2H])C([2H])(C(=O)O)C1([2H])[2H]
InChIInChI=1S/C20H25NO2S2/c1-14-7-12-24-18(14)17(19-15(2)8-13-25-19)4-3-9-21-10-5-16(6-11-21)20(22)23/h4,7-8,12-13,16H,3,5-6,9-11H2,1-2H3,(H,22,23)/i5D2,6D2,10D2,11D2,16D
InChIKeyWDDATNYDSPRKBG-BRFHZCMKSA-N
MW384.61 g/mol
LogP5.04
Rot. Bonds6

About 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidine-4-carboxylic acid

1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidine-4-carboxylic acid (PubChem CID 162641304) has the molecular formula C20H25NO2S2 and a molecular weight of 384.61 g/mol. Its IUPAC name is 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidine-4-carboxylic acid
PubChem CID162641304
Molecular FormulaC20H25NO2S2
Molecular Weight384.61 g/mol
Exact Mass384.19
IUPAC Name1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidine-4-carboxylic acid
SMILES[2H]C1([2H])N(CCC=C(c2sccc2C)c2sccc2C)C([2H])([2H])C([2H])([2H])C([2H])(C(=O)O)C1([2H])[2H]
InChIInChI=1S/C20H25NO2S2/c1-14-7-12-24-18(14)17(19-15(2)8-13-25-19)4-3-9-21-10-5-16(6-11-21)20(22)23/h4,7-8,12-13,16H,3,5-6,9-11H2,1-2H3,(H,22,23)/i5D2,6D2,10D2,11D2,16D
InChIKeyWDDATNYDSPRKBG-BRFHZCMKSA-N
XLogP5.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.61
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine
CID 143629002
(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;(E)-but-2-enedioic acid
CID 71664141
1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperazine-2-carboxylic acid
CID 118729895
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-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 70359988
(3R)-1-[4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid
CID 54419442
2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-fluoropyrrolidin-2-yl]acetic acid
CID 46225717
1-[(Z)-4-(2-methoxyphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 23048932
1-[4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 67701413
1-[4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 54405184
1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride
CID 45263312
1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-1-methylpiperidin-1-ium-3-carboxylic acid
CID 21299441

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidine-4-carboxylic acid?
The IUPAC name of 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) is 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidine-4-carboxylic acid?
The canonical SMILES for 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidine-4-carboxylic acid is [2H]C1([2H])N(CCC=C(c2sccc2C)c2sccc2C)C([2H])([2H])C([2H])([2H])C([2H])(C(=O)O)C1([2H])[2H].
What is the InChIKey of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidine-4-carboxylic acid?
The InChIKey is WDDATNYDSPRKBG-BRFHZCMKSA-N. The full InChI is InChI=1S/C20H25NO2S2/c1-14-7-12-24-18(14)17(19-15(2)8-13-25-19)4-3-9-21-10-5-16(6-11-21)20(22)23/h4,7-8,12-13,16H,3,5-6,9-11H2,1-2H3,(H,22,23)/i5D2,6D2,10D2,11D2,16D.
What are the key properties of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidine-4-carboxylic acid?
1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidine-4-carboxylic acid has a molecular weight of 384.61 g/mol, XLogP of 5.04, 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]-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidine-4-carboxylic acid is sourced from PubChem (CID 162641304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).