3-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazol-4-yl]propanoic acid

C14H23N3O2S — CID 103486642

IUPAC3-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazol-4-yl]propanoic acid
SMILESCN(C)CC1CCN(c2nc(CCC(=O)O)cs2)CC1
InChIInChI=1S/C14H23N3O2S/c1-16(2)9-11-5-7-17(8-6-11)14-15-12(10-20-14)3-4-13(18)19/h10-11H,3-9H2,1-2H3,(H,18,19)
InChIKeyTUEOFRMPRSQVOA-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.94
Rot. Bonds6

About 3-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazol-4-yl]propanoic acid

3-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103486642) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 3-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazol-4-yl]propanoic acid
PubChem CID103486642
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name3-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazol-4-yl]propanoic acid
SMILESCN(C)CC1CCN(c2nc(CCC(=O)O)cs2)CC1
InChIInChI=1S/C14H23N3O2S/c1-16(2)9-11-5-7-17(8-6-11)14-15-12(10-20-14)3-4-13(18)19/h10-11H,3-9H2,1-2H3,(H,18,19)
InChIKeyTUEOFRMPRSQVOA-UHFFFAOYSA-N
XLogP1.94
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazol-4-yl]propanoic acid (CID 103486642) is 3-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazol-4-yl]propanoic acid is CN(C)CC1CCN(c2nc(CCC(=O)O)cs2)CC1.
What is the InChIKey of 3-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is TUEOFRMPRSQVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-16(2)9-11-5-7-17(8-6-11)14-15-12(10-20-14)3-4-13(18)19/h10-11H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazol-4-yl]propanoic acid?
3-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 297.42 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103486642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).