(3R,5S)-1-(3-methylsulfanylpropyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid

C17H25N3O3S — CID 133131815

IUPAC(3R,5S)-1-(3-methylsulfanylpropyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid
SMILESCSCCCN1C[C@H](C(=O)O)C[C@H](C(=O)NCc2cccnc2)C1
InChIInChI=1S/C17H25N3O3S/c1-24-7-3-6-20-11-14(8-15(12-20)17(22)23)16(21)19-10-13-4-2-5-18-9-13/h2,4-5,9,14-15H,3,6-8,10-12H2,1H3,(H,19,21)(H,22,23)/t14-,15+/m0/s1
InChIKeyFUHBDISCSNQLBM-LSDHHAIUSA-N
MW351.47 g/mol
LogP1.47
Rot. Bonds8

About (3R,5S)-1-(3-methylsulfanylpropyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid

(3R,5S)-1-(3-methylsulfanylpropyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid (PubChem CID 133131815) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is (3R,5S)-1-(3-methylsulfanylpropyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-1-(3-methylsulfanylpropyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid
PubChem CID133131815
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name(3R,5S)-1-(3-methylsulfanylpropyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid
SMILESCSCCCN1C[C@H](C(=O)O)C[C@H](C(=O)NCc2cccnc2)C1
InChIInChI=1S/C17H25N3O3S/c1-24-7-3-6-20-11-14(8-15(12-20)17(22)23)16(21)19-10-13-4-2-5-18-9-13/h2,4-5,9,14-15H,3,6-8,10-12H2,1H3,(H,19,21)(H,22,23)/t14-,15+/m0/s1
InChIKeyFUHBDISCSNQLBM-LSDHHAIUSA-N
XLogP1.47
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,5R)-1-(2-phenylacetyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 56906230
(3S,5R)-5-(pyridin-3-ylmethylcarbamoyl)-1-(1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid
CID 56910176
(3R,5S)-5-[(6-methyl-3-pyridinyl)oxymethyl]-1-(2-phenylethyl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 56858161
(3R,4R)-4-amino-1-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 89470272
1-N-benzyl-4-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147891
N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870
N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 25236359
1-benzyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 3404052
1-N-ethyl-5-phenyl-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
CID 42865475
N-benzyl-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]piperidine-3-carboxamide
CID 45217294
1-(4-methylpyrimidin-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 3590836
(3R)-1-[1-(4-methylpentyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 95455862

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-(3-methylsulfanylpropyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-1-(3-methylsulfanylpropyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid (CID 133131815) is (3R,5S)-1-(3-methylsulfanylpropyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-1-(3-methylsulfanylpropyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-1-(3-methylsulfanylpropyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid is CSCCCN1C[C@H](C(=O)O)C[C@H](C(=O)NCc2cccnc2)C1.
What is the InChIKey of (3R,5S)-1-(3-methylsulfanylpropyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
The InChIKey is FUHBDISCSNQLBM-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-24-7-3-6-20-11-14(8-15(12-20)17(22)23)16(21)19-10-13-4-2-5-18-9-13/h2,4-5,9,14-15H,3,6-8,10-12H2,1H3,(H,19,21)(H,22,23)/t14-,15+/m0/s1.
What are the key properties of (3R,5S)-1-(3-methylsulfanylpropyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
(3R,5S)-1-(3-methylsulfanylpropyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid has a molecular weight of 351.47 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-(3-methylsulfanylpropyl)-5-(pyridin-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 133131815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).