(3S,4R)-3-imidazol-1-yl-4-methyl-1-(2-phenylsulfanylethyl)piperidine

C17H23N3S — CID 124784269

IUPAC(3S,4R)-3-imidazol-1-yl-4-methyl-1-(2-phenylsulfanylethyl)piperidine
SMILESC[C@@H]1CCN(CCSc2ccccc2)C[C@H]1n1ccnc1
InChIInChI=1S/C17H23N3S/c1-15-7-9-19(13-17(15)20-10-8-18-14-20)11-12-21-16-5-3-2-4-6-16/h2-6,8,10,14-15,17H,7,9,11-13H2,1H3/t15-,17-/m1/s1
InChIKeyNRJWNEASDKXHSH-NVXWUHKLSA-N
MW301.46 g/mol
LogP3.56
Rot. Bonds5

About (3S,4R)-3-imidazol-1-yl-4-methyl-1-(2-phenylsulfanylethyl)piperidine

(3S,4R)-3-imidazol-1-yl-4-methyl-1-(2-phenylsulfanylethyl)piperidine (PubChem CID 124784269) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is (3S,4R)-3-imidazol-1-yl-4-methyl-1-(2-phenylsulfanylethyl)piperidine.

Molecular Properties

Compound Name(3S,4R)-3-imidazol-1-yl-4-methyl-1-(2-phenylsulfanylethyl)piperidine
PubChem CID124784269
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name(3S,4R)-3-imidazol-1-yl-4-methyl-1-(2-phenylsulfanylethyl)piperidine
SMILESC[C@@H]1CCN(CCSc2ccccc2)C[C@H]1n1ccnc1
InChIInChI=1S/C17H23N3S/c1-15-7-9-19(13-17(15)20-10-8-18-14-20)11-12-21-16-5-3-2-4-6-16/h2-6,8,10,14-15,17H,7,9,11-13H2,1H3/t15-,17-/m1/s1
InChIKeyNRJWNEASDKXHSH-NVXWUHKLSA-N
XLogP3.56
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-3-imidazol-1-yl-4-methyl-1-(2-phenylsulfanylethyl)piperidine
CID 97092565
(3S,4R)-1-[(1-benzylpyrazol-4-yl)methyl]-3-imidazol-1-yl-4-methylpiperidine
CID 124776982
(3R,4R)-3-imidazol-1-yl-4-methyl-1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 124874625
2-[(3-imidazol-1-yl-4-methylpiperidin-1-yl)methyl]-3-methylquinazolin-4-one
CID 84593167
3-imidazol-1-yl-4-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine
CID 75514660
3-imidazol-1-yl-4-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine
CID 75438067
N,N-diethyl-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine
CID 79037843
(3R)-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine;hydrochloride
CID 119904979
1,2-dimethyl-4-(2-phenylsulfanylethyl)piperazine
CID 79315398
1-[2-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethyl]imidazole
CID 124595047
N-methyl-1-[1-(2-phenylsulfanylethyl)pyrrolidin-3-yl]methanamine
CID 63267521
2-cyclopentyl-1-(2-phenylsulfanylethyl)pyrrolidine
CID 79315744

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-imidazol-1-yl-4-methyl-1-(2-phenylsulfanylethyl)piperidine?
The IUPAC name of (3S,4R)-3-imidazol-1-yl-4-methyl-1-(2-phenylsulfanylethyl)piperidine (CID 124784269) is (3S,4R)-3-imidazol-1-yl-4-methyl-1-(2-phenylsulfanylethyl)piperidine.
What is the SMILES notation for (3S,4R)-3-imidazol-1-yl-4-methyl-1-(2-phenylsulfanylethyl)piperidine?
The canonical SMILES for (3S,4R)-3-imidazol-1-yl-4-methyl-1-(2-phenylsulfanylethyl)piperidine is C[C@@H]1CCN(CCSc2ccccc2)C[C@H]1n1ccnc1.
What is the InChIKey of (3S,4R)-3-imidazol-1-yl-4-methyl-1-(2-phenylsulfanylethyl)piperidine?
The InChIKey is NRJWNEASDKXHSH-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H23N3S/c1-15-7-9-19(13-17(15)20-10-8-18-14-20)11-12-21-16-5-3-2-4-6-16/h2-6,8,10,14-15,17H,7,9,11-13H2,1H3/t15-,17-/m1/s1.
What are the key properties of (3S,4R)-3-imidazol-1-yl-4-methyl-1-(2-phenylsulfanylethyl)piperidine?
(3S,4R)-3-imidazol-1-yl-4-methyl-1-(2-phenylsulfanylethyl)piperidine has a molecular weight of 301.46 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-imidazol-1-yl-4-methyl-1-(2-phenylsulfanylethyl)piperidine is sourced from PubChem (CID 124784269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).