4-[[4-(thieno[3,2-b]furan-5-carbonyl)piperazine-1-carbonyl]amino]butanoic acid

C16H19N3O5S — CID 122023144

IUPAC4-[[4-(thieno[3,2-b]furan-5-carbonyl)piperazine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCN(C(=O)c2cc3occc3s2)CC1
InChIInChI=1S/C16H19N3O5S/c20-14(21)2-1-4-17-16(23)19-7-5-18(6-8-19)15(22)13-10-11-12(25-13)3-9-24-11/h3,9-10H,1-2,4-8H2,(H,17,23)(H,20,21)
InChIKeyFTFKBUYOCZUMIA-UHFFFAOYSA-N
MW365.41 g/mol
LogP1.83
Rot. Bonds5

About 4-[[4-(thieno[3,2-b]furan-5-carbonyl)piperazine-1-carbonyl]amino]butanoic acid

4-[[4-(thieno[3,2-b]furan-5-carbonyl)piperazine-1-carbonyl]amino]butanoic acid (PubChem CID 122023144) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is 4-[[4-(thieno[3,2-b]furan-5-carbonyl)piperazine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(thieno[3,2-b]furan-5-carbonyl)piperazine-1-carbonyl]amino]butanoic acid
PubChem CID122023144
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name4-[[4-(thieno[3,2-b]furan-5-carbonyl)piperazine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCN(C(=O)c2cc3occc3s2)CC1
InChIInChI=1S/C16H19N3O5S/c20-14(21)2-1-4-17-16(23)19-7-5-18(6-8-19)15(22)13-10-11-12(25-13)3-9-24-11/h3,9-10H,1-2,4-8H2,(H,17,23)(H,20,21)
InChIKeyFTFKBUYOCZUMIA-UHFFFAOYSA-N
XLogP1.83
TPSA103.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(4-ethylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid
CID 122021576
4-[[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]amino]butanoic acid
CID 122021281
4-[[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid
CID 122021551
[2-(methylamino)-3-pyridinyl]-[4-(thieno[3,2-b]furan-5-carbonyl)piperazin-1-yl]methanone
CID 167812447
4-[(4-phenylpiperazine-1-carbonyl)amino]butanoic acid
CID 61183899
2-amino-2-(oxan-4-yl)-1-[4-(thieno[3,2-b]furan-5-carbonyl)piperazin-1-yl]ethanone;hydrochloride
CID 120794511
4-[(4-thiophen-2-ylpiperazine-1-carbonyl)amino]butanoic acid
CID 122022218
4-[(4-phenylpiperidine-1-carbonyl)amino]butanoic acid
CID 122021606
3-[[4-(4-hydroxybenzoyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122019335
4-[[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]amino]butanoic acid
CID 122021772
7-(thiomorpholine-4-carbonylamino)heptanoic acid
CID 61200253
4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]butanoic acid
CID 122022714

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(thieno[3,2-b]furan-5-carbonyl)piperazine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[4-(thieno[3,2-b]furan-5-carbonyl)piperazine-1-carbonyl]amino]butanoic acid (CID 122023144) is 4-[[4-(thieno[3,2-b]furan-5-carbonyl)piperazine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(thieno[3,2-b]furan-5-carbonyl)piperazine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(thieno[3,2-b]furan-5-carbonyl)piperazine-1-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)N1CCN(C(=O)c2cc3occc3s2)CC1.
What is the InChIKey of 4-[[4-(thieno[3,2-b]furan-5-carbonyl)piperazine-1-carbonyl]amino]butanoic acid?
The InChIKey is FTFKBUYOCZUMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c20-14(21)2-1-4-17-16(23)19-7-5-18(6-8-19)15(22)13-10-11-12(25-13)3-9-24-11/h3,9-10H,1-2,4-8H2,(H,17,23)(H,20,21).
What are the key properties of 4-[[4-(thieno[3,2-b]furan-5-carbonyl)piperazine-1-carbonyl]amino]butanoic acid?
4-[[4-(thieno[3,2-b]furan-5-carbonyl)piperazine-1-carbonyl]amino]butanoic acid has a molecular weight of 365.41 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(thieno[3,2-b]furan-5-carbonyl)piperazine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122023144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).