3-[1-(5-iodothiophene-3-carbonyl)piperidin-3-yl]butanoic acid

C14H18INO3S — CID 81046340

IUPAC3-[1-(5-iodothiophene-3-carbonyl)piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(C(=O)c2csc(I)c2)C1
InChIInChI=1S/C14H18INO3S/c1-9(5-13(17)18)10-3-2-4-16(7-10)14(19)11-6-12(15)20-8-11/h6,8-10H,2-5,7H2,1H3,(H,17,18)
InChIKeyTZOHMRGZKPSYDU-UHFFFAOYSA-N
MW407.27 g/mol
LogP3.32
Rot. Bonds4

About 3-[1-(5-iodothiophene-3-carbonyl)piperidin-3-yl]butanoic acid

3-[1-(5-iodothiophene-3-carbonyl)piperidin-3-yl]butanoic acid (PubChem CID 81046340) has the molecular formula C14H18INO3S and a molecular weight of 407.27 g/mol. Its IUPAC name is 3-[1-(5-iodothiophene-3-carbonyl)piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-(5-iodothiophene-3-carbonyl)piperidin-3-yl]butanoic acid
PubChem CID81046340
Molecular FormulaC14H18INO3S
Molecular Weight407.27 g/mol
Exact Mass407.01
IUPAC Name3-[1-(5-iodothiophene-3-carbonyl)piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(C(=O)c2csc(I)c2)C1
InChIInChI=1S/C14H18INO3S/c1-9(5-13(17)18)10-3-2-4-16(7-10)14(19)11-6-12(15)20-8-11/h6,8-10H,2-5,7H2,1H3,(H,17,18)
InChIKeyTZOHMRGZKPSYDU-UHFFFAOYSA-N
XLogP3.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(pyridine-4-carbonyl)piperidin-3-yl]butanoic acid
CID 81046489
(3-bromopiperidin-1-yl)-(5-iodothiophen-3-yl)methanone
CID 80660863
3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]butanoic acid
CID 81047506
N-[1-(5-iodothiophene-3-carbonyl)piperidin-3-yl]acetamide
CID 78948823
methyl (3S)-1-(5-iodothiophene-3-carbonyl)piperidine-3-carboxylate
CID 78949048
3-[1-(2-methylbenzoyl)piperidin-3-yl]butanoic acid
CID 81043084
2-[1-(5-iodothiophene-3-carbonyl)pyrrolidin-3-yl]acetic acid
CID 79684794
3-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]butanoic acid
CID 81046948
3-[1-(2,2-difluoroacetyl)piperidin-3-yl]butanoic acid
CID 103513401
3-[1-(5-chlorofuran-2-carbonyl)piperidin-3-yl]butanoic acid
CID 81046996
3-[1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-3-yl]butanoic acid
CID 81042606
(5-iodothiophen-3-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413710

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-iodothiophene-3-carbonyl)piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-(5-iodothiophene-3-carbonyl)piperidin-3-yl]butanoic acid (CID 81046340) is 3-[1-(5-iodothiophene-3-carbonyl)piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-(5-iodothiophene-3-carbonyl)piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-(5-iodothiophene-3-carbonyl)piperidin-3-yl]butanoic acid is CC(CC(=O)O)C1CCCN(C(=O)c2csc(I)c2)C1.
What is the InChIKey of 3-[1-(5-iodothiophene-3-carbonyl)piperidin-3-yl]butanoic acid?
The InChIKey is TZOHMRGZKPSYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INO3S/c1-9(5-13(17)18)10-3-2-4-16(7-10)14(19)11-6-12(15)20-8-11/h6,8-10H,2-5,7H2,1H3,(H,17,18).
What are the key properties of 3-[1-(5-iodothiophene-3-carbonyl)piperidin-3-yl]butanoic acid?
3-[1-(5-iodothiophene-3-carbonyl)piperidin-3-yl]butanoic acid has a molecular weight of 407.27 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-iodothiophene-3-carbonyl)piperidin-3-yl]butanoic acid is sourced from PubChem (CID 81046340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).