4-[(4-thiophen-2-ylpiperazine-1-carbonyl)amino]butanoic acid

C13H19N3O3S — CID 122022218

IUPAC4-[(4-thiophen-2-ylpiperazine-1-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCN(c2cccs2)CC1
InChIInChI=1S/C13H19N3O3S/c17-12(18)4-1-5-14-13(19)16-8-6-15(7-9-16)11-3-2-10-20-11/h2-3,10H,1,4-9H2,(H,14,19)(H,17,18)
InChIKeyJVMVIDWCNCWYFI-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.44
Rot. Bonds5

About 4-[(4-thiophen-2-ylpiperazine-1-carbonyl)amino]butanoic acid

4-[(4-thiophen-2-ylpiperazine-1-carbonyl)amino]butanoic acid (PubChem CID 122022218) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-[(4-thiophen-2-ylpiperazine-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(4-thiophen-2-ylpiperazine-1-carbonyl)amino]butanoic acid
PubChem CID122022218
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name4-[(4-thiophen-2-ylpiperazine-1-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCN(c2cccs2)CC1
InChIInChI=1S/C13H19N3O3S/c17-12(18)4-1-5-14-13(19)16-8-6-15(7-9-16)11-3-2-10-20-11/h2-3,10H,1,4-9H2,(H,14,19)(H,17,18)
InChIKeyJVMVIDWCNCWYFI-UHFFFAOYSA-N
XLogP1.44
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.44
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

4-[(4-phenylpiperazine-1-carbonyl)amino]butanoic acid
CID 61183899
N-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylpiperazine-1-carboxamide
CID 75379101
4-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)amino]butanoic acid
CID 122021678
4-[[4-(2-fluorophenyl)-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 122022378
3-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 61190024
4-amino-1-(4-thiophen-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride
CID 119894828
4-[(4-phenylpiperidine-1-carbonyl)amino]butanoic acid
CID 122021606
4-(5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbonylamino)butanoic acid
CID 122023007
4-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]butanoic acid
CID 122021566
4-(thiophene-2-carbonylamino)butanoic acid
CID 3149370
3-[[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122017871
4-[[4-(4-ethylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid
CID 122021576

Frequently Asked Questions

What is the IUPAC name of 4-[(4-thiophen-2-ylpiperazine-1-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(4-thiophen-2-ylpiperazine-1-carbonyl)amino]butanoic acid (CID 122022218) is 4-[(4-thiophen-2-ylpiperazine-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(4-thiophen-2-ylpiperazine-1-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(4-thiophen-2-ylpiperazine-1-carbonyl)amino]butanoic acid is O=C(O)CCCNC(=O)N1CCN(c2cccs2)CC1.
What is the InChIKey of 4-[(4-thiophen-2-ylpiperazine-1-carbonyl)amino]butanoic acid?
The InChIKey is JVMVIDWCNCWYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c17-12(18)4-1-5-14-13(19)16-8-6-15(7-9-16)11-3-2-10-20-11/h2-3,10H,1,4-9H2,(H,14,19)(H,17,18).
What are the key properties of 4-[(4-thiophen-2-ylpiperazine-1-carbonyl)amino]butanoic acid?
4-[(4-thiophen-2-ylpiperazine-1-carbonyl)amino]butanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-thiophen-2-ylpiperazine-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 122022218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).