1-[1-oxo-1-[prop-2-enyl(thiophen-2-ylmethyl)amino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride

C17H25ClN2O3S — CID 119907626

IUPAC1-[1-oxo-1-[prop-2-enyl(thiophen-2-ylmethyl)amino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride
SMILESC=CCN(Cc1cccs1)C(=O)C(C)N1CCC(C(=O)O)CC1.Cl
InChIInChI=1S/C17H24N2O3S.ClH/c1-3-8-19(12-15-5-4-11-23-15)16(20)13(2)18-9-6-14(7-10-18)17(21)22;/h3-5,11,13-14H,1,6-10,12H2,2H3,(H,21,22);1H
InChIKeyJPKLXXAGTJCBPR-UHFFFAOYSA-N
MW372.92 g/mol
LogP2.87
Rot. Bonds7

About 1-[1-oxo-1-[prop-2-enyl(thiophen-2-ylmethyl)amino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride

1-[1-oxo-1-[prop-2-enyl(thiophen-2-ylmethyl)amino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 119907626) has the molecular formula C17H25ClN2O3S and a molecular weight of 372.92 g/mol. Its IUPAC name is 1-[1-oxo-1-[prop-2-enyl(thiophen-2-ylmethyl)amino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[1-oxo-1-[prop-2-enyl(thiophen-2-ylmethyl)amino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID119907626
Molecular FormulaC17H25ClN2O3S
Molecular Weight372.92 g/mol
Exact Mass372.13
IUPAC Name1-[1-oxo-1-[prop-2-enyl(thiophen-2-ylmethyl)amino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride
SMILESC=CCN(Cc1cccs1)C(=O)C(C)N1CCC(C(=O)O)CC1.Cl
InChIInChI=1S/C17H24N2O3S.ClH/c1-3-8-19(12-15-5-4-11-23-15)16(20)13(2)18-9-6-14(7-10-18)17(21)22;/h3-5,11,13-14H,1,6-10,12H2,2H3,(H,21,22);1H
InChIKeyJPKLXXAGTJCBPR-UHFFFAOYSA-N
XLogP2.87
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.92
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-[1-oxo-1-[prop-2-enyl(thiophen-2-ylmethyl)amino]propan-2-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 86984231
2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide
CID 86868228
N-prop-2-enyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119271491
1-[methyl(thiophen-2-ylmethyl)carbamoyl]piperidine-4-carboxylic acid
CID 43527825
2-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]sulfanylpropanoic acid
CID 43238313
2-(4-hydroxypiperidin-1-yl)-N,N-bis(prop-2-enyl)propanamide
CID 110884233
2-[2-(hydroxymethyl)piperidin-1-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 60685130
2-(1-hydroxypropan-2-ylsulfanyl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 113244573
2-[(3R)-3-methylpiperazin-1-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 104975631
2-[(3S)-3-methylpiperazin-1-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 104977075
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 78942109
2-(2-methylpiperazin-1-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 62674229

Frequently Asked Questions

What is the IUPAC name of 1-[1-oxo-1-[prop-2-enyl(thiophen-2-ylmethyl)amino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[1-oxo-1-[prop-2-enyl(thiophen-2-ylmethyl)amino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride (CID 119907626) is 1-[1-oxo-1-[prop-2-enyl(thiophen-2-ylmethyl)amino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[1-oxo-1-[prop-2-enyl(thiophen-2-ylmethyl)amino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[1-oxo-1-[prop-2-enyl(thiophen-2-ylmethyl)amino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride is C=CCN(Cc1cccs1)C(=O)C(C)N1CCC(C(=O)O)CC1.Cl.
What is the InChIKey of 1-[1-oxo-1-[prop-2-enyl(thiophen-2-ylmethyl)amino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is JPKLXXAGTJCBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S.ClH/c1-3-8-19(12-15-5-4-11-23-15)16(20)13(2)18-9-6-14(7-10-18)17(21)22;/h3-5,11,13-14H,1,6-10,12H2,2H3,(H,21,22);1H.
What are the key properties of 1-[1-oxo-1-[prop-2-enyl(thiophen-2-ylmethyl)amino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride?
1-[1-oxo-1-[prop-2-enyl(thiophen-2-ylmethyl)amino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 372.92 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-oxo-1-[prop-2-enyl(thiophen-2-ylmethyl)amino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 119907626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).