1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]acetyl]piperidine-4-carboxylic acid

C14H19ClN2O3S — CID 106036897

IUPAC1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CNCCc2ccc(Cl)s2)CC1
InChIInChI=1S/C14H19ClN2O3S/c15-12-2-1-11(21-12)3-6-16-9-13(18)17-7-4-10(5-8-17)14(19)20/h1-2,10,16H,3-9H2,(H,19,20)
InChIKeyAXEZKFLCZLJAGL-UHFFFAOYSA-N
MW330.84 g/mol
LogP1.86
Rot. Bonds6

About 1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]acetyl]piperidine-4-carboxylic acid

1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]acetyl]piperidine-4-carboxylic acid (PubChem CID 106036897) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is 1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]acetyl]piperidine-4-carboxylic acid
PubChem CID106036897
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CNCCc2ccc(Cl)s2)CC1
InChIInChI=1S/C14H19ClN2O3S/c15-12-2-1-11(21-12)3-6-16-9-13(18)17-7-4-10(5-8-17)14(19)20/h1-2,10,16H,3-9H2,(H,19,20)
InChIKeyAXEZKFLCZLJAGL-UHFFFAOYSA-N
XLogP1.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(5-chlorothiophen-2-yl)ethylamino]-1-pyrrolidin-1-ylethanone
CID 114140380
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 47247812
cis-(1S,3R)-3-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114138901
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(propylamino)ethanone
CID 60687899
1-[2-(5-chlorothiophen-2-yl)acetyl]piperidine-4-carboxamide
CID 110767679
4-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532810
2-[2-(5-bromothiophen-2-yl)ethylamino]-1-morpholin-4-ylethanone
CID 114140427
1-[2-(2-methoxyethylamino)acetyl]piperidine-4-carboxylic acid
CID 79280780
1-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]acetyl]piperidine-4-carboxylic acid
CID 103243298
1-(azetidin-1-yl)-3-(5-chlorothiophen-2-yl)propan-1-one
CID 60559847
(2R)-1-[3-(5-chlorothiophen-2-yl)propanoyl]piperidine-2-carboxylic acid
CID 75499802
1-[2-[(2,3-dichlorophenyl)sulfonylamino]acetyl]piperidine-4-carboxylic acid
CID 139889249

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]acetyl]piperidine-4-carboxylic acid (CID 106036897) is 1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]acetyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)CNCCc2ccc(Cl)s2)CC1.
What is the InChIKey of 1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]acetyl]piperidine-4-carboxylic acid?
The InChIKey is AXEZKFLCZLJAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c15-12-2-1-11(21-12)3-6-16-9-13(18)17-7-4-10(5-8-17)14(19)20/h1-2,10,16H,3-9H2,(H,19,20).
What are the key properties of 1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]acetyl]piperidine-4-carboxylic acid?
1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]acetyl]piperidine-4-carboxylic acid has a molecular weight of 330.84 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 106036897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).