4-[2-(4-tert-butylphenyl)sulfanyl-1-(1H-imidazol-5-yl)ethyl]piperidine

C20H29N3S — CID 46929548

IUPAC4-[2-(4-tert-butylphenyl)sulfanyl-1-(1H-imidazol-5-yl)ethyl]piperidine
SMILESCC(C)(C)c1ccc(SCC(c2cnc[nH]2)C2CCNCC2)cc1
InChIInChI=1S/C20H29N3S/c1-20(2,3)16-4-6-17(7-5-16)24-13-18(19-12-22-14-23-19)15-8-10-21-11-9-15/h4-7,12,14-15,18,21H,8-11,13H2,1-3H3,(H,22,23)
InChIKeyVGVKTKUHIJKMHS-UHFFFAOYSA-N
MW343.54 g/mol
LogP4.58
Rot. Bonds5

About 4-[2-(4-tert-butylphenyl)sulfanyl-1-(1H-imidazol-5-yl)ethyl]piperidine

4-[2-(4-tert-butylphenyl)sulfanyl-1-(1H-imidazol-5-yl)ethyl]piperidine (PubChem CID 46929548) has the molecular formula C20H29N3S and a molecular weight of 343.54 g/mol. Its IUPAC name is 4-[2-(4-tert-butylphenyl)sulfanyl-1-(1H-imidazol-5-yl)ethyl]piperidine.

Molecular Properties

Compound Name4-[2-(4-tert-butylphenyl)sulfanyl-1-(1H-imidazol-5-yl)ethyl]piperidine
PubChem CID46929548
Molecular FormulaC20H29N3S
Molecular Weight343.54 g/mol
Exact Mass343.21
IUPAC Name4-[2-(4-tert-butylphenyl)sulfanyl-1-(1H-imidazol-5-yl)ethyl]piperidine
SMILESCC(C)(C)c1ccc(SCC(c2cnc[nH]2)C2CCNCC2)cc1
InChIInChI=1S/C20H29N3S/c1-20(2,3)16-4-6-17(7-5-16)24-13-18(19-12-22-14-23-19)15-8-10-21-11-9-15/h4-7,12,14-15,18,21H,8-11,13H2,1-3H3,(H,22,23)
InChIKeyVGVKTKUHIJKMHS-UHFFFAOYSA-N
XLogP4.58
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.54
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-tert-butylphenyl)sulfanyl-1-(1H-imidazol-5-yl)ethyl]piperidine?
The IUPAC name of 4-[2-(4-tert-butylphenyl)sulfanyl-1-(1H-imidazol-5-yl)ethyl]piperidine (CID 46929548) is 4-[2-(4-tert-butylphenyl)sulfanyl-1-(1H-imidazol-5-yl)ethyl]piperidine.
What is the SMILES notation for 4-[2-(4-tert-butylphenyl)sulfanyl-1-(1H-imidazol-5-yl)ethyl]piperidine?
The canonical SMILES for 4-[2-(4-tert-butylphenyl)sulfanyl-1-(1H-imidazol-5-yl)ethyl]piperidine is CC(C)(C)c1ccc(SCC(c2cnc[nH]2)C2CCNCC2)cc1.
What is the InChIKey of 4-[2-(4-tert-butylphenyl)sulfanyl-1-(1H-imidazol-5-yl)ethyl]piperidine?
The InChIKey is VGVKTKUHIJKMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3S/c1-20(2,3)16-4-6-17(7-5-16)24-13-18(19-12-22-14-23-19)15-8-10-21-11-9-15/h4-7,12,14-15,18,21H,8-11,13H2,1-3H3,(H,22,23).
What are the key properties of 4-[2-(4-tert-butylphenyl)sulfanyl-1-(1H-imidazol-5-yl)ethyl]piperidine?
4-[2-(4-tert-butylphenyl)sulfanyl-1-(1H-imidazol-5-yl)ethyl]piperidine has a molecular weight of 343.54 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-tert-butylphenyl)sulfanyl-1-(1H-imidazol-5-yl)ethyl]piperidine is sourced from PubChem (CID 46929548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).