[(3S)-3-methyl-3-phenylpiperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone

C18H21N3OS — CID 97138452

IUPAC[(3S)-3-methyl-3-phenylpiperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
SMILESCSc1ncc(C(=O)N2CCC[C@@](C)(c3ccccc3)C2)cn1
InChIInChI=1S/C18H21N3OS/c1-18(15-7-4-3-5-8-15)9-6-10-21(13-18)16(22)14-11-19-17(23-2)20-12-14/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3/t18-/m1/s1
InChIKeyJGOYJCJBNNVLFL-GOSISDBHSA-N
MW327.45 g/mol
LogP3.39
Rot. Bonds3

About [(3S)-3-methyl-3-phenylpiperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone

[(3S)-3-methyl-3-phenylpiperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone (PubChem CID 97138452) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is [(3S)-3-methyl-3-phenylpiperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-methyl-3-phenylpiperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
PubChem CID97138452
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name[(3S)-3-methyl-3-phenylpiperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
SMILESCSc1ncc(C(=O)N2CCC[C@@](C)(c3ccccc3)C2)cn1
InChIInChI=1S/C18H21N3OS/c1-18(15-7-4-3-5-8-15)9-6-10-21(13-18)16(22)14-11-19-17(23-2)20-12-14/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3/t18-/m1/s1
InChIKeyJGOYJCJBNNVLFL-GOSISDBHSA-N
XLogP3.39
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-methylimidazol-4-yl)-[(3R)-3-methyl-3-phenylpiperidin-1-yl]methanone
CID 124614411
(3,5-dimethylimidazol-4-yl)-[(3S)-3-methyl-3-phenylpiperidin-1-yl]methanone
CID 125164514
1-ethyl-4-(3-methyl-3-phenylpiperidine-1-carbonyl)pyridin-2-one
CID 72931976
(1,2-dimethylpyrrol-3-yl)-(3-methyl-3-phenylpiperidin-1-yl)methanone
CID 72938900
2-methyl-6-(3-methyl-3-phenylpiperidine-1-carbonyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 72894036
[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
CID 16672954
(4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-methyl-3-phenylpiperidin-1-yl]methanone
CID 97125905
4-[(3S)-3-methyl-3-phenylpiperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile
CID 124615496
1-[4-(3-methyl-3-phenylpiperidine-1-carbonyl)phenyl]imidazolidine-2,4-dione
CID 72847879
[4-(3-methyl-3-phenylpiperidine-1-carbonyl)phenyl]methylurea
CID 119129647
2-methylsulfanyl-N-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
CID 16672864
(3-methyl-3-phenylpiperidin-1-yl)-piperidin-2-ylmethanone;hydrochloride
CID 119325537

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methyl-3-phenylpiperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone?
The IUPAC name of [(3S)-3-methyl-3-phenylpiperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone (CID 97138452) is [(3S)-3-methyl-3-phenylpiperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3S)-3-methyl-3-phenylpiperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3S)-3-methyl-3-phenylpiperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone is CSc1ncc(C(=O)N2CCC[C@@](C)(c3ccccc3)C2)cn1.
What is the InChIKey of [(3S)-3-methyl-3-phenylpiperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone?
The InChIKey is JGOYJCJBNNVLFL-GOSISDBHSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-18(15-7-4-3-5-8-15)9-6-10-21(13-18)16(22)14-11-19-17(23-2)20-12-14/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3/t18-/m1/s1.
What are the key properties of [(3S)-3-methyl-3-phenylpiperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone?
[(3S)-3-methyl-3-phenylpiperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone has a molecular weight of 327.45 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methyl-3-phenylpiperidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone is sourced from PubChem (CID 97138452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).