3-(imidazol-1-ylmethyl)-1-(2-phenylsulfanylethyl)piperidine

C17H23N3S — CID 70710808

IUPAC3-(imidazol-1-ylmethyl)-1-(2-phenylsulfanylethyl)piperidine
SMILESc1ccc(SCCN2CCCC(Cn3ccnc3)C2)cc1
InChIInChI=1S/C17H23N3S/c1-2-6-17(7-3-1)21-12-11-19-9-4-5-16(13-19)14-20-10-8-18-15-20/h1-3,6-8,10,15-16H,4-5,9,11-14H2
InChIKeyYZYWRSLYNMTHFD-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.39
Rot. Bonds6

About 3-(imidazol-1-ylmethyl)-1-(2-phenylsulfanylethyl)piperidine

3-(imidazol-1-ylmethyl)-1-(2-phenylsulfanylethyl)piperidine (PubChem CID 70710808) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-1-(2-phenylsulfanylethyl)piperidine.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)-1-(2-phenylsulfanylethyl)piperidine
PubChem CID70710808
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name3-(imidazol-1-ylmethyl)-1-(2-phenylsulfanylethyl)piperidine
SMILESc1ccc(SCCN2CCCC(Cn3ccnc3)C2)cc1
InChIInChI=1S/C17H23N3S/c1-2-6-17(7-3-1)21-12-11-19-9-4-5-16(13-19)14-20-10-8-18-15-20/h1-3,6-8,10,15-16H,4-5,9,11-14H2
InChIKeyYZYWRSLYNMTHFD-UHFFFAOYSA-N
XLogP3.39
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(imidazol-1-ylmethyl)-1-(2-phenylsulfanylethyl)piperidine?
The IUPAC name of 3-(imidazol-1-ylmethyl)-1-(2-phenylsulfanylethyl)piperidine (CID 70710808) is 3-(imidazol-1-ylmethyl)-1-(2-phenylsulfanylethyl)piperidine.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)-1-(2-phenylsulfanylethyl)piperidine?
The canonical SMILES for 3-(imidazol-1-ylmethyl)-1-(2-phenylsulfanylethyl)piperidine is c1ccc(SCCN2CCCC(Cn3ccnc3)C2)cc1.
What is the InChIKey of 3-(imidazol-1-ylmethyl)-1-(2-phenylsulfanylethyl)piperidine?
The InChIKey is YZYWRSLYNMTHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-2-6-17(7-3-1)21-12-11-19-9-4-5-16(13-19)14-20-10-8-18-15-20/h1-3,6-8,10,15-16H,4-5,9,11-14H2.
What are the key properties of 3-(imidazol-1-ylmethyl)-1-(2-phenylsulfanylethyl)piperidine?
3-(imidazol-1-ylmethyl)-1-(2-phenylsulfanylethyl)piperidine has a molecular weight of 301.46 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)-1-(2-phenylsulfanylethyl)piperidine is sourced from PubChem (CID 70710808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).