3-[1-[[1-(thiophen-2-ylcarbamoyl)piperidin-3-yl]methyl]triazol-4-yl]propanoic acid

C16H21N5O3S — CID 46992284

IUPAC3-[1-[[1-(thiophen-2-ylcarbamoyl)piperidin-3-yl]methyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(CC2CCCN(C(=O)Nc3cccs3)C2)nn1
InChIInChI=1S/C16H21N5O3S/c22-15(23)6-5-13-11-21(19-18-13)10-12-3-1-7-20(9-12)16(24)17-14-4-2-8-25-14/h2,4,8,11-12H,1,3,5-7,9-10H2,(H,17,24)(H,22,23)
InChIKeyRJMCAJFEEGCOKI-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.30
Rot. Bonds6

About 3-[1-[[1-(thiophen-2-ylcarbamoyl)piperidin-3-yl]methyl]triazol-4-yl]propanoic acid

3-[1-[[1-(thiophen-2-ylcarbamoyl)piperidin-3-yl]methyl]triazol-4-yl]propanoic acid (PubChem CID 46992284) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-[1-[[1-(thiophen-2-ylcarbamoyl)piperidin-3-yl]methyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[[1-(thiophen-2-ylcarbamoyl)piperidin-3-yl]methyl]triazol-4-yl]propanoic acid
PubChem CID46992284
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name3-[1-[[1-(thiophen-2-ylcarbamoyl)piperidin-3-yl]methyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(CC2CCCN(C(=O)Nc3cccs3)C2)nn1
InChIInChI=1S/C16H21N5O3S/c22-15(23)6-5-13-11-21(19-18-13)10-12-3-1-7-20(9-12)16(24)17-14-4-2-8-25-14/h2,4,8,11-12H,1,3,5-7,9-10H2,(H,17,24)(H,22,23)
InChIKeyRJMCAJFEEGCOKI-UHFFFAOYSA-N
XLogP2.30
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-(thiophen-2-ylcarbamoyl)piperidin-3-yl]methyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[[1-(thiophen-2-ylcarbamoyl)piperidin-3-yl]methyl]triazol-4-yl]propanoic acid (CID 46992284) is 3-[1-[[1-(thiophen-2-ylcarbamoyl)piperidin-3-yl]methyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[[1-(thiophen-2-ylcarbamoyl)piperidin-3-yl]methyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[[1-(thiophen-2-ylcarbamoyl)piperidin-3-yl]methyl]triazol-4-yl]propanoic acid is O=C(O)CCc1cn(CC2CCCN(C(=O)Nc3cccs3)C2)nn1.
What is the InChIKey of 3-[1-[[1-(thiophen-2-ylcarbamoyl)piperidin-3-yl]methyl]triazol-4-yl]propanoic acid?
The InChIKey is RJMCAJFEEGCOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c22-15(23)6-5-13-11-21(19-18-13)10-12-3-1-7-20(9-12)16(24)17-14-4-2-8-25-14/h2,4,8,11-12H,1,3,5-7,9-10H2,(H,17,24)(H,22,23).
What are the key properties of 3-[1-[[1-(thiophen-2-ylcarbamoyl)piperidin-3-yl]methyl]triazol-4-yl]propanoic acid?
3-[1-[[1-(thiophen-2-ylcarbamoyl)piperidin-3-yl]methyl]triazol-4-yl]propanoic acid has a molecular weight of 363.44 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-(thiophen-2-ylcarbamoyl)piperidin-3-yl]methyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 46992284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).