3-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidin-2-yl]propanoic acid

C12H18N2O4S2 — CID 104937156

IUPAC3-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidin-2-yl]propanoic acid
SMILESCc1ncc(S(=O)(=O)N2CCCCC2CCC(=O)O)s1
InChIInChI=1S/C12H18N2O4S2/c1-9-13-8-12(19-9)20(17,18)14-7-3-2-4-10(14)5-6-11(15)16/h8,10H,2-7H2,1H3,(H,15,16)
InChIKeyDDBUNDOXMUVEFT-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.86
Rot. Bonds5

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

3-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidin-2-yl]propanoic acid (PubChem CID 104937156) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidin-2-yl]propanoic acid
PubChem CID104937156
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Name3-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidin-2-yl]propanoic acid
SMILESCc1ncc(S(=O)(=O)N2CCCCC2CCC(=O)O)s1
InChIInChI=1S/C12H18N2O4S2/c1-9-13-8-12(19-9)20(17,18)14-7-3-2-4-10(14)5-6-11(15)16/h8,10H,2-7H2,1H3,(H,15,16)
InChIKeyDDBUNDOXMUVEFT-UHFFFAOYSA-N
XLogP1.86
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid
CID 62216799
N-methyl-2-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidin-2-yl]ethanamine
CID 103415164
(2S)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-2-carboxylic acid
CID 104937088
3-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]propanoic acid
CID 132970865
2-methyl-N-[[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidin-2-yl]methyl]propan-1-amine
CID 103416218
3-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid
CID 80577299
methyl (2R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-2-carboxylate
CID 103847980
1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-4-carboxylic acid
CID 103862581
3-[1-(1H-pyrazol-5-ylsulfonyl)piperidin-2-yl]propanoic acid
CID 102690769
2-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidin-2-yl]cyclopentan-1-one
CID 103414737
3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]propanoic acid
CID 57436799
N-[5-[(2S)-2-ethylpiperidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
CID 27242370

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidin-2-yl]propanoic acid (CID 104937156) is 3-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidin-2-yl]propanoic acid is Cc1ncc(S(=O)(=O)N2CCCCC2CCC(=O)O)s1.
What is the InChIKey of 3-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidin-2-yl]propanoic acid?
The InChIKey is DDBUNDOXMUVEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-9-13-8-12(19-9)20(17,18)14-7-3-2-4-10(14)5-6-11(15)16/h8,10H,2-7H2,1H3,(H,15,16).
What are the key properties of 3-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidin-2-yl]propanoic acid?
3-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidin-2-yl]propanoic acid has a molecular weight of 318.42 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 104937156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).