[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone

C18H23N3O2S — CID 25305670

IUPAC[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1CCC[C@](CO)(CCc2ccccc2)C1
InChIInChI=1S/C18H23N3O2S/c1-14-16(24-20-19-14)17(23)21-11-5-9-18(12-21,13-22)10-8-15-6-3-2-4-7-15/h2-4,6-7,22H,5,8-13H2,1H3/t18-/m0/s1
InChIKeyMDCQDSHYOIEJMM-SFHVURJKSA-N
MW345.47 g/mol
LogP2.69
Rot. Bonds5

About [(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone

[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone (PubChem CID 25305670) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is [(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
PubChem CID25305670
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1CCC[C@](CO)(CCc2ccccc2)C1
InChIInChI=1S/C18H23N3O2S/c1-14-16(24-20-19-14)17(23)21-11-5-9-18(12-21,13-22)10-8-15-6-3-2-4-7-15/h2-4,6-7,22H,5,8-13H2,1H3/t18-/m0/s1
InChIKeyMDCQDSHYOIEJMM-SFHVURJKSA-N
XLogP2.69
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 45180792
1-[4-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone
CID 25479654
(4-methylthiadiazol-5-yl)-[(3R)-3-(2-phenylethyl)piperidin-1-yl]methanone
CID 25380199
(1,5-dimethylpyrazol-3-yl)-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methanone
CID 45241873
1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 45220389
1-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 25303247
[3-[benzyl(methyl)amino]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 45206682
1-[4-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 42393004
N-benzyl-2-[4-(4-methylthiadiazole-5-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 5092354
(4-hydroxy-4-methylazepan-1-yl)-(4-methylthiadiazol-5-yl)methanone
CID 107406650
1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 45201155
[(3R)-3-(1-benzylimidazol-2-yl)piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 96572365

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The IUPAC name of [(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone (CID 25305670) is [(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone.
What is the SMILES notation for [(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The canonical SMILES for [(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone is Cc1nnsc1C(=O)N1CCC[C@](CO)(CCc2ccccc2)C1.
What is the InChIKey of [(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The InChIKey is MDCQDSHYOIEJMM-SFHVURJKSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-14-16(24-20-19-14)17(23)21-11-5-9-18(12-21,13-22)10-8-15-6-3-2-4-7-15/h2-4,6-7,22H,5,8-13H2,1H3/t18-/m0/s1.
What are the key properties of [(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone has a molecular weight of 345.47 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone is sourced from PubChem (CID 25305670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).