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

C12H19N3O2S — CID 63018891

IUPAC3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]propanoic acid
SMILESCc1ncc(CN2CCN(CCC(=O)O)CC2)s1
InChIInChI=1S/C12H19N3O2S/c1-10-13-8-11(18-10)9-15-6-4-14(5-7-15)3-2-12(16)17/h8H,2-7,9H2,1H3,(H,16,17)
InChIKeyPQMPRCOEVDBCRU-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.04
Rot. Bonds5

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

3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]propanoic acid (PubChem CID 63018891) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]propanoic acid
PubChem CID63018891
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]propanoic acid
SMILESCc1ncc(CN2CCN(CCC(=O)O)CC2)s1
InChIInChI=1S/C12H19N3O2S/c1-10-13-8-11(18-10)9-15-6-4-14(5-7-15)3-2-12(16)17/h8H,2-7,9H2,1H3,(H,16,17)
InChIKeyPQMPRCOEVDBCRU-UHFFFAOYSA-N
XLogP1.04
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]propanoic acid (CID 63018891) is 3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]propanoic acid is Cc1ncc(CN2CCN(CCC(=O)O)CC2)s1.
What is the InChIKey of 3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]propanoic acid?
The InChIKey is PQMPRCOEVDBCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-10-13-8-11(18-10)9-15-6-4-14(5-7-15)3-2-12(16)17/h8H,2-7,9H2,1H3,(H,16,17).
What are the key properties of 3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]propanoic acid?
3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]propanoic acid has a molecular weight of 269.37 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 63018891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).