3-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]butanoic acid

C14H21N3O3S — CID 81047677

IUPAC3-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(C(=O)NCc2nccs2)C1
InChIInChI=1S/C14H21N3O3S/c1-10(7-13(18)19)11-3-2-5-17(9-11)14(20)16-8-12-15-4-6-21-12/h4,6,10-11H,2-3,5,7-9H2,1H3,(H,16,20)(H,18,19)
InChIKeyRBXCXNNRIJOFCT-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.18
Rot. Bonds5

About 3-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]butanoic acid

3-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]butanoic acid (PubChem CID 81047677) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]butanoic acid
PubChem CID81047677
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name3-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(C(=O)NCc2nccs2)C1
InChIInChI=1S/C14H21N3O3S/c1-10(7-13(18)19)11-3-2-5-17(9-11)14(20)16-8-12-15-4-6-21-12/h4,6,10-11H,2-3,5,7-9H2,1H3,(H,16,20)(H,18,19)
InChIKeyRBXCXNNRIJOFCT-UHFFFAOYSA-N
XLogP2.18
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]butanoic acid (CID 81047677) is 3-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]butanoic acid is CC(CC(=O)O)C1CCCN(C(=O)NCc2nccs2)C1.
What is the InChIKey of 3-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]butanoic acid?
The InChIKey is RBXCXNNRIJOFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-10(7-13(18)19)11-3-2-5-17(9-11)14(20)16-8-12-15-4-6-21-12/h4,6,10-11H,2-3,5,7-9H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]butanoic acid?
3-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]butanoic acid has a molecular weight of 311.41 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidin-3-yl]butanoic acid is sourced from PubChem (CID 81047677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).