(3R,4S)-3-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid

C12H19N3O3S — CID 163310467

IUPAC(3R,4S)-3-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(c2nc(C)ns2)C[C@@H]1O
InChIInChI=1S/C12H19N3O3S/c1-3-4-12(10(17)18)5-6-15(7-9(12)16)11-13-8(2)14-19-11/h9,16H,3-7H2,1-2H3,(H,17,18)/t9-,12-/m0/s1
InChIKeyMPUMRKDCIHHGCL-CABZTGNLSA-N
MW285.37 g/mol
LogP1.29
Rot. Bonds4

About (3R,4S)-3-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid

(3R,4S)-3-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid (PubChem CID 163310467) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is (3R,4S)-3-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid
PubChem CID163310467
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name(3R,4S)-3-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(c2nc(C)ns2)C[C@@H]1O
InChIInChI=1S/C12H19N3O3S/c1-3-4-12(10(17)18)5-6-15(7-9(12)16)11-13-8(2)14-19-11/h9,16H,3-7H2,1-2H3,(H,17,18)/t9-,12-/m0/s1
InChIKeyMPUMRKDCIHHGCL-CABZTGNLSA-N
XLogP1.29
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-3-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid with MolForge

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Related Compounds

(3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 134705270
(3R,4S)-3-hydroxy-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-propylpiperidine-4-carboxylic acid
CID 162625974
(3S,4S)-3-hydroxy-1-(6-methylsulfanyl-2-pyridinyl)-4-propylpiperidine-4-carboxylic acid
CID 163316586
1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(trifluoromethyl)piperidine-4-carboxylic acid
CID 154785114
(3R,4S)-1-[3-(dimethylamino)pyrazin-2-yl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135109265
(3R,4S)-1-(6-fluoro-4-methylquinolin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 157017760
(3R,4S)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135088817
(3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135120772
(3R,4S)-1-[(2-fluoro-3-methylphenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135098454
(3S,4S)-1-(2,3-dihydro-1H-indene-2-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 163312175
5-(3-ethylpyrrolidin-1-yl)-3-methyl-1,2,4-thiadiazole
CID 127447355
(3R,4S)-3-hydroxy-1-[(2-methyl-3-pyridinyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 135094029

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3R,4S)-3-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid (CID 163310467) is (3R,4S)-3-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3R,4S)-3-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(c2nc(C)ns2)C[C@@H]1O.
What is the InChIKey of (3R,4S)-3-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid?
The InChIKey is MPUMRKDCIHHGCL-CABZTGNLSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-3-4-12(10(17)18)5-6-15(7-9(12)16)11-13-8(2)14-19-11/h9,16H,3-7H2,1-2H3,(H,17,18)/t9-,12-/m0/s1.
What are the key properties of (3R,4S)-3-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid?
(3R,4S)-3-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid has a molecular weight of 285.37 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 163310467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).