(3S)-1-(2-methylsulfanylpyrimidin-4-yl)-3-(2-phenylethyl)piperidine-3-carboxylic acid

C19H23N3O2S — CID 95435764

IUPAC(3S)-1-(2-methylsulfanylpyrimidin-4-yl)-3-(2-phenylethyl)piperidine-3-carboxylic acid
SMILESCSc1nccc(N2CCC[C@](CCc3ccccc3)(C(=O)O)C2)n1
InChIInChI=1S/C19H23N3O2S/c1-25-18-20-12-9-16(21-18)22-13-5-10-19(14-22,17(23)24)11-8-15-6-3-2-4-7-15/h2-4,6-7,9,12H,5,8,10-11,13-14H2,1H3,(H,23,24)/t19-/m1/s1
InChIKeyFAGHJWGDYYKUDJ-LJQANCHMSA-N
MW357.48 g/mol
LogP3.50
Rot. Bonds6

About (3S)-1-(2-methylsulfanylpyrimidin-4-yl)-3-(2-phenylethyl)piperidine-3-carboxylic acid

(3S)-1-(2-methylsulfanylpyrimidin-4-yl)-3-(2-phenylethyl)piperidine-3-carboxylic acid (PubChem CID 95435764) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is (3S)-1-(2-methylsulfanylpyrimidin-4-yl)-3-(2-phenylethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2-methylsulfanylpyrimidin-4-yl)-3-(2-phenylethyl)piperidine-3-carboxylic acid
PubChem CID95435764
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name(3S)-1-(2-methylsulfanylpyrimidin-4-yl)-3-(2-phenylethyl)piperidine-3-carboxylic acid
SMILESCSc1nccc(N2CCC[C@](CCc3ccccc3)(C(=O)O)C2)n1
InChIInChI=1S/C19H23N3O2S/c1-25-18-20-12-9-16(21-18)22-13-5-10-19(14-22,17(23)24)11-8-15-6-3-2-4-7-15/h2-4,6-7,9,12H,5,8,10-11,13-14H2,1H3,(H,23,24)/t19-/m1/s1
InChIKeyFAGHJWGDYYKUDJ-LJQANCHMSA-N
XLogP3.50
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(2-phenylethyl)-1-quinoxalin-2-ylpiperidine-3-carboxylic acid
CID 95550938
(5R)-2-(2-methylsulfanylpyrimidin-4-yl)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane
CID 95726693
3-(3-phenylpropyl)-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid
CID 56865026
7-(2-hydroxyethyl)-2-(2-methylsulfanylpyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 72930580
1-(4-aminopyrimidin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid
CID 56872755
1-(2-methylpyrimidin-4-yl)-3-(3-pyridin-3-ylpropyl)piperidine-3-carboxamide
CID 110258311
(3R)-1-(4-aminopyrimidin-2-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 95550282
1-methyl-4-(2-phenylethyl)piperidine-4-carboxylic acid
CID 10037618
1-(2-benzylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 122052513
1-[2-(dimethylamino)pyrimidin-4-yl]-3-propylpyrrolidine-3-carboxylic acid
CID 64829459
4-(2-phenylethyl)-1-quinoxalin-2-ylpiperidine-4-carboxylic acid
CID 56880059
(3R)-3-[(2-fluorophenyl)methyl]-1-pyrazin-2-ylpiperidine-3-carboxylic acid
CID 95220617

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methylsulfanylpyrimidin-4-yl)-3-(2-phenylethyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2-methylsulfanylpyrimidin-4-yl)-3-(2-phenylethyl)piperidine-3-carboxylic acid (CID 95435764) is (3S)-1-(2-methylsulfanylpyrimidin-4-yl)-3-(2-phenylethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2-methylsulfanylpyrimidin-4-yl)-3-(2-phenylethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2-methylsulfanylpyrimidin-4-yl)-3-(2-phenylethyl)piperidine-3-carboxylic acid is CSc1nccc(N2CCC[C@](CCc3ccccc3)(C(=O)O)C2)n1.
What is the InChIKey of (3S)-1-(2-methylsulfanylpyrimidin-4-yl)-3-(2-phenylethyl)piperidine-3-carboxylic acid?
The InChIKey is FAGHJWGDYYKUDJ-LJQANCHMSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-25-18-20-12-9-16(21-18)22-13-5-10-19(14-22,17(23)24)11-8-15-6-3-2-4-7-15/h2-4,6-7,9,12H,5,8,10-11,13-14H2,1H3,(H,23,24)/t19-/m1/s1.
What are the key properties of (3S)-1-(2-methylsulfanylpyrimidin-4-yl)-3-(2-phenylethyl)piperidine-3-carboxylic acid?
(3S)-1-(2-methylsulfanylpyrimidin-4-yl)-3-(2-phenylethyl)piperidine-3-carboxylic acid has a molecular weight of 357.48 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methylsulfanylpyrimidin-4-yl)-3-(2-phenylethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 95435764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).