3-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]propanoic acid

C14H21N3O3S — CID 61190024

IUPAC3-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)NCCc2cccs2)CC1
InChIInChI=1S/C14H21N3O3S/c18-13(19)4-6-16-7-9-17(10-8-16)14(20)15-5-3-12-2-1-11-21-12/h1-2,11H,3-10H2,(H,15,20)(H,18,19)
InChIKeyURXCMQCPSKAXJC-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.09
Rot. Bonds6

About 3-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]propanoic acid

3-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]propanoic acid (PubChem CID 61190024) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]propanoic acid
PubChem CID61190024
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name3-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)NCCc2cccs2)CC1
InChIInChI=1S/C14H21N3O3S/c18-13(19)4-6-16-7-9-17(10-8-16)14(20)15-5-3-12-2-1-11-21-12/h1-2,11H,3-10H2,(H,15,20)(H,18,19)
InChIKeyURXCMQCPSKAXJC-UHFFFAOYSA-N
XLogP1.09
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-oxo-2-piperidin-1-ylethyl)-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 86912732
4-(thiophene-2-carbonyl)-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 121496273
3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 43397030
4-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide
CID 4521959
4-(furan-2-carbonyl)-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 3830233
N-[2-(1-methylpyrazol-4-yl)ethyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 51084810
(4R)-4-hydroxy-3,3,4-trimethyl-N-(2-thiophen-2-ylethyl)piperidine-1-carboxamide
CID 133110763
4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide
CID 3834876
N-(4-iodophenyl)-4-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 23824710
N-[2-(3-fluorophenyl)ethyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 35998814
4-[(4-thiophen-2-ylpiperazine-1-carbonyl)amino]butanoic acid
CID 122022218
N-(2,6-diethylphenyl)-4-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 3600955

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]propanoic acid (CID 61190024) is 3-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(C(=O)NCCc2cccs2)CC1.
What is the InChIKey of 3-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]propanoic acid?
The InChIKey is URXCMQCPSKAXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c18-13(19)4-6-16-7-9-17(10-8-16)14(20)15-5-3-12-2-1-11-21-12/h1-2,11H,3-10H2,(H,15,20)(H,18,19).
What are the key properties of 3-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]propanoic acid?
3-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]propanoic acid has a molecular weight of 311.41 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 61190024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).