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

C11H17N3O5S2 — CID 43522272

IUPAC3-[4-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propanoic acid
SMILESCc1[nH]c(=O)sc1S(=O)(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C11H17N3O5S2/c1-8-10(20-11(17)12-8)21(18,19)14-6-4-13(5-7-14)3-2-9(15)16/h2-7H2,1H3,(H,12,17)(H,15,16)
InChIKeyQODWXTQEUAOYEO-UHFFFAOYSA-N
MW335.41 g/mol
LogP-0.47
Rot. Bonds5

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

3-[4-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propanoic acid (PubChem CID 43522272) has the molecular formula C11H17N3O5S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-[4-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propanoic acid
PubChem CID43522272
Molecular FormulaC11H17N3O5S2
Molecular Weight335.41 g/mol
Exact Mass335.06
IUPAC Name3-[4-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propanoic acid
SMILESCc1[nH]c(=O)sc1S(=O)(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C11H17N3O5S2/c1-8-10(20-11(17)12-8)21(18,19)14-6-4-13(5-7-14)3-2-9(15)16/h2-7H2,1H3,(H,12,17)(H,15,16)
InChIKeyQODWXTQEUAOYEO-UHFFFAOYSA-N
XLogP-0.47
TPSA110.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propanoic acid (CID 43522272) is 3-[4-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propanoic acid is Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propanoic acid?
The InChIKey is QODWXTQEUAOYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5S2/c1-8-10(20-11(17)12-8)21(18,19)14-6-4-13(5-7-14)3-2-9(15)16/h2-7H2,1H3,(H,12,17)(H,15,16).
What are the key properties of 3-[4-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propanoic acid?
3-[4-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propanoic acid has a molecular weight of 335.41 g/mol, XLogP of -0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).