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

C14H23N3O2S — CID 61487318

IUPAC3-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid
SMILESCC(C)c1nc(CN2CCN(CCC(=O)O)CC2)cs1
InChIInChI=1S/C14H23N3O2S/c1-11(2)14-15-12(10-20-14)9-17-7-5-16(6-8-17)4-3-13(18)19/h10-11H,3-9H2,1-2H3,(H,18,19)
InChIKeyHXBZIJFFAPYULE-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.86
Rot. Bonds6

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

3-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid (PubChem CID 61487318) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 3-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid
PubChem CID61487318
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name3-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid
SMILESCC(C)c1nc(CN2CCN(CCC(=O)O)CC2)cs1
InChIInChI=1S/C14H23N3O2S/c1-11(2)14-15-12(10-20-14)9-17-7-5-16(6-8-17)4-3-13(18)19/h10-11H,3-9H2,1-2H3,(H,18,19)
InChIKeyHXBZIJFFAPYULE-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid with MolForge

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Related Compounds

3-[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid
CID 63904958
2-[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]oxyacetic acid
CID 63905100
1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperidin-4-one
CID 61487353
2-phenyl-4-[[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 60501855
2-[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperidin-3-yl]acetic acid
CID 62690788
N-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperidin-4-amine
CID 119923292
methyl 2-hydroxy-2-[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]acetate
CID 75431209
butanedioic acid;bis(N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine)
CID 11612288
3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
CID 61229647
2-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid
CID 62311878
1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperidin-3-ol
CID 51086523
N-methyl-1-[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanamine
CID 55168538

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid (CID 61487318) is 3-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid is CC(C)c1nc(CN2CCN(CCC(=O)O)CC2)cs1.
What is the InChIKey of 3-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid?
The InChIKey is HXBZIJFFAPYULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-11(2)14-15-12(10-20-14)9-17-7-5-16(6-8-17)4-3-13(18)19/h10-11H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid?
3-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid has a molecular weight of 297.42 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 61487318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).