(3S)-1-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]piperidine-3-carboxylic acid

C16H23N3O3S — CID 119137297

IUPAC(3S)-1-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]piperidine-3-carboxylic acid
SMILESCSc1nc(C)c(CCC(=O)N2CCC[C@H](C(=O)O)C2)c(C)n1
InChIInChI=1S/C16H23N3O3S/c1-10-13(11(2)18-16(17-10)23-3)6-7-14(20)19-8-4-5-12(9-19)15(21)22/h12H,4-9H2,1-3H3,(H,21,22)/t12-/m0/s1
InChIKeyKPQBLPYRPJSISZ-LBPRGKRZSA-N
MW337.45 g/mol
LogP2.07
Rot. Bonds5

About (3S)-1-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]piperidine-3-carboxylic acid

(3S)-1-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]piperidine-3-carboxylic acid (PubChem CID 119137297) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is (3S)-1-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]piperidine-3-carboxylic acid
PubChem CID119137297
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name(3S)-1-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]piperidine-3-carboxylic acid
SMILESCSc1nc(C)c(CCC(=O)N2CCC[C@H](C(=O)O)C2)c(C)n1
InChIInChI=1S/C16H23N3O3S/c1-10-13(11(2)18-16(17-10)23-3)6-7-14(20)19-8-4-5-12(9-19)15(21)22/h12H,4-9H2,1-3H3,(H,21,22)/t12-/m0/s1
InChIKeyKPQBLPYRPJSISZ-LBPRGKRZSA-N
XLogP2.07
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidine-3-carboxylic acid
CID 84613412
6-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119137382
1-[4-(3-carboxypiperidin-1-yl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 57094658
1-(3-methylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 43183413
(3R)-1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 81118292
N-[1-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]piperidin-4-yl]methanesulfonamide
CID 55492361
1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63032850
(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 78996821
1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 84613853
1-[3-(5-methylfuran-2-yl)propanoyl]piperidine-3-carboxylic acid
CID 119167644
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 17409874
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]propan-1-one
CID 134044274

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]piperidine-3-carboxylic acid (CID 119137297) is (3S)-1-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]piperidine-3-carboxylic acid is CSc1nc(C)c(CCC(=O)N2CCC[C@H](C(=O)O)C2)c(C)n1.
What is the InChIKey of (3S)-1-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]piperidine-3-carboxylic acid?
The InChIKey is KPQBLPYRPJSISZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-10-13(11(2)18-16(17-10)23-3)6-7-14(20)19-8-4-5-12(9-19)15(21)22/h12H,4-9H2,1-3H3,(H,21,22)/t12-/m0/s1.
What are the key properties of (3S)-1-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]piperidine-3-carboxylic acid?
(3S)-1-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]piperidine-3-carboxylic acid has a molecular weight of 337.45 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119137297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).