3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]propanoic acid

C16H26N2O2S — CID 82435312

IUPAC3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]propanoic acid
SMILESCC1CCN(Cc2nc(C(C)C)c(CCC(=O)O)s2)CC1
InChIInChI=1S/C16H26N2O2S/c1-11(2)16-13(4-5-15(19)20)21-14(17-16)10-18-8-6-12(3)7-9-18/h11-12H,4-10H2,1-3H3,(H,19,20)
InChIKeyAALRFAYJZNYCKN-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.52
Rot. Bonds6

About 3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]propanoic acid

3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]propanoic acid (PubChem CID 82435312) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]propanoic acid
PubChem CID82435312
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]propanoic acid
SMILESCC1CCN(Cc2nc(C(C)C)c(CCC(=O)O)s2)CC1
InChIInChI=1S/C16H26N2O2S/c1-11(2)16-13(4-5-15(19)20)21-14(17-16)10-18-8-6-12(3)7-9-18/h11-12H,4-10H2,1-3H3,(H,19,20)
InChIKeyAALRFAYJZNYCKN-UHFFFAOYSA-N
XLogP3.52
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]propanoic acid (CID 82435312) is 3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]propanoic acid is CC1CCN(Cc2nc(C(C)C)c(CCC(=O)O)s2)CC1.
What is the InChIKey of 3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is AALRFAYJZNYCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-11(2)16-13(4-5-15(19)20)21-14(17-16)10-18-8-6-12(3)7-9-18/h11-12H,4-10H2,1-3H3,(H,19,20).
What are the key properties of 3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]propanoic acid?
3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 310.46 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 82435312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).