(3S)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride

C19H24ClNO2S2 — CID 45260194

IUPAC(3S)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1ccsc1/C(=C\CCN1CCC[C@H](C(=O)O)C1)c1cccs1.Cl
InChIInChI=1S/C19H23NO2S2.ClH/c1-14-8-12-24-18(14)16(17-7-4-11-23-17)6-3-10-20-9-2-5-15(13-20)19(21)22;/h4,6-8,11-12,15H,2-3,5,9-10,13H2,1H3,(H,21,22);1H/b16-6-;/t15-;/m0./s1
InChIKeyXROYBEWJMMPOJM-UXAXCZEJSA-N
MW397.99 g/mol
LogP5.16
Rot. Bonds6

About (3S)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride

(3S)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45260194) has the molecular formula C19H24ClNO2S2 and a molecular weight of 397.99 g/mol. Its IUPAC name is (3S)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45260194
Molecular FormulaC19H24ClNO2S2
Molecular Weight397.99 g/mol
Exact Mass397.09
IUPAC Name(3S)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1ccsc1/C(=C\CCN1CCC[C@H](C(=O)O)C1)c1cccs1.Cl
InChIInChI=1S/C19H23NO2S2.ClH/c1-14-8-12-24-18(14)16(17-7-4-11-23-17)6-3-10-20-9-2-5-15(13-20)19(21)22;/h4,6-8,11-12,15H,2-3,5,9-10,13H2,1H3,(H,21,22);1H/b16-6-;/t15-;/m0./s1
InChIKeyXROYBEWJMMPOJM-UXAXCZEJSA-N
XLogP5.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.99
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 60648
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(R)-1-(2-((2,2-bis(3-Methyl-2-thienyl)ethenyl)oxy)ethyl)-3-piperidinecarboxylic acid
CID 10788634
(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid hydrochloride
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1-[(Z)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 45260177
1-(4,4-Dithiophen-2-ylbut-3-enyl)piperidine-3-carboxylic acid;hydrochloride
CID 45260223
(3R)-1-[2-[(Z)-[(3-methylthiophen-2-yl)-thiophen-2-ylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261584
(3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261586
(3R)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45263790
(3S)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45264893
(3R)-1-[(E)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 67925359

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride (CID 45260194) is (3S)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride is Cc1ccsc1/C(=C\CCN1CCC[C@H](C(=O)O)C1)c1cccs1.Cl.
What is the InChIKey of (3S)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is XROYBEWJMMPOJM-UXAXCZEJSA-N. The full InChI is InChI=1S/C19H23NO2S2.ClH/c1-14-8-12-24-18(14)16(17-7-4-11-23-17)6-3-10-20-9-2-5-15(13-20)19(21)22;/h4,6-8,11-12,15H,2-3,5,9-10,13H2,1H3,(H,21,22);1H/b16-6-;/t15-;/m0./s1.
What are the key properties of (3S)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
(3S)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 397.99 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45260194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).