3-[1-[1-(3-methylthiophen-2-yl)ethyl]piperidin-3-yl]butanoic acid

C16H25NO2S — CID 81046465

IUPAC3-[1-[1-(3-methylthiophen-2-yl)ethyl]piperidin-3-yl]butanoic acid
SMILESCc1ccsc1C(C)N1CCCC(C(C)CC(=O)O)C1
InChIInChI=1S/C16H25NO2S/c1-11-6-8-20-16(11)13(3)17-7-4-5-14(10-17)12(2)9-15(18)19/h6,8,12-14H,4-5,7,9-10H2,1-3H3,(H,18,19)
InChIKeyDXDLCQMRBCCGBN-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.94
Rot. Bonds5

About 3-[1-[1-(3-methylthiophen-2-yl)ethyl]piperidin-3-yl]butanoic acid

3-[1-[1-(3-methylthiophen-2-yl)ethyl]piperidin-3-yl]butanoic acid (PubChem CID 81046465) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 3-[1-[1-(3-methylthiophen-2-yl)ethyl]piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-[1-(3-methylthiophen-2-yl)ethyl]piperidin-3-yl]butanoic acid
PubChem CID81046465
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name3-[1-[1-(3-methylthiophen-2-yl)ethyl]piperidin-3-yl]butanoic acid
SMILESCc1ccsc1C(C)N1CCCC(C(C)CC(=O)O)C1
InChIInChI=1S/C16H25NO2S/c1-11-6-8-20-16(11)13(3)17-7-4-5-14(10-17)12(2)9-15(18)19/h6,8,12-14H,4-5,7,9-10H2,1-3H3,(H,18,19)
InChIKeyDXDLCQMRBCCGBN-UHFFFAOYSA-N
XLogP3.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-[1-(3-methylthiophen-2-yl)ethyl]piperidin-3-amine
CID 63992505
3-[1-[1-(4-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid
CID 81048429
3-[1-(1-pyridin-4-ylethyl)piperidin-3-yl]butanoic acid
CID 81046611
3-[1-[1-(2-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid
CID 81047875
3-[1-(2,6-dimethylheptan-4-yl)piperidin-3-yl]butanoic acid
CID 114867007
2-[4-[1-(3-methylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid
CID 65062707
3-[1-[1-(furan-2-yl)propan-2-yl]piperidin-3-yl]butanoic acid
CID 81046243
3-[1-(2-methylbenzoyl)piperidin-3-yl]butanoic acid
CID 81043084
3-(1-nonan-2-ylpiperidin-3-yl)butanoic acid
CID 81047869
3-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]butanoic acid
CID 81047677
3-[1-(4-methoxy-4-methylpentan-2-yl)piperidin-3-yl]butanoic acid
CID 81046314
3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-3-yl]butanoic acid
CID 81046459

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(3-methylthiophen-2-yl)ethyl]piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-[1-(3-methylthiophen-2-yl)ethyl]piperidin-3-yl]butanoic acid (CID 81046465) is 3-[1-[1-(3-methylthiophen-2-yl)ethyl]piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-[1-(3-methylthiophen-2-yl)ethyl]piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-[1-(3-methylthiophen-2-yl)ethyl]piperidin-3-yl]butanoic acid is Cc1ccsc1C(C)N1CCCC(C(C)CC(=O)O)C1.
What is the InChIKey of 3-[1-[1-(3-methylthiophen-2-yl)ethyl]piperidin-3-yl]butanoic acid?
The InChIKey is DXDLCQMRBCCGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-11-6-8-20-16(11)13(3)17-7-4-5-14(10-17)12(2)9-15(18)19/h6,8,12-14H,4-5,7,9-10H2,1-3H3,(H,18,19).
What are the key properties of 3-[1-[1-(3-methylthiophen-2-yl)ethyl]piperidin-3-yl]butanoic acid?
3-[1-[1-(3-methylthiophen-2-yl)ethyl]piperidin-3-yl]butanoic acid has a molecular weight of 295.45 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(3-methylthiophen-2-yl)ethyl]piperidin-3-yl]butanoic acid is sourced from PubChem (CID 81046465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).