4-methyl-1-[1-(4-propan-2-ylphenyl)sulfanylpiperidin-4-yl]piperidine

C20H32N2S — CID 146666970

IUPAC4-methyl-1-[1-(4-propan-2-ylphenyl)sulfanylpiperidin-4-yl]piperidine
SMILESCC1CCN(C2CCN(Sc3ccc(C(C)C)cc3)CC2)CC1
InChIInChI=1S/C20H32N2S/c1-16(2)18-4-6-20(7-5-18)23-22-14-10-19(11-15-22)21-12-8-17(3)9-13-21/h4-7,16-17,19H,8-15H2,1-3H3
InChIKeyMNHWJRYKPVOMHC-UHFFFAOYSA-N
MW332.56 g/mol
LogP5.01
Rot. Bonds4

About 4-methyl-1-[1-(4-propan-2-ylphenyl)sulfanylpiperidin-4-yl]piperidine

4-methyl-1-[1-(4-propan-2-ylphenyl)sulfanylpiperidin-4-yl]piperidine (PubChem CID 146666970) has the molecular formula C20H32N2S and a molecular weight of 332.56 g/mol. Its IUPAC name is 4-methyl-1-[1-(4-propan-2-ylphenyl)sulfanylpiperidin-4-yl]piperidine.

Molecular Properties

Compound Name4-methyl-1-[1-(4-propan-2-ylphenyl)sulfanylpiperidin-4-yl]piperidine
PubChem CID146666970
Molecular FormulaC20H32N2S
Molecular Weight332.56 g/mol
Exact Mass332.23
IUPAC Name4-methyl-1-[1-(4-propan-2-ylphenyl)sulfanylpiperidin-4-yl]piperidine
SMILESCC1CCN(C2CCN(Sc3ccc(C(C)C)cc3)CC2)CC1
InChIInChI=1S/C20H32N2S/c1-16(2)18-4-6-20(7-5-18)23-22-14-10-19(11-15-22)21-12-8-17(3)9-13-21/h4-7,16-17,19H,8-15H2,1-3H3
InChIKeyMNHWJRYKPVOMHC-UHFFFAOYSA-N
XLogP5.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.56
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[1-(4-propan-2-ylphenyl)sulfanylpiperidin-4-yl]piperidine?
The IUPAC name of 4-methyl-1-[1-(4-propan-2-ylphenyl)sulfanylpiperidin-4-yl]piperidine (CID 146666970) is 4-methyl-1-[1-(4-propan-2-ylphenyl)sulfanylpiperidin-4-yl]piperidine.
What is the SMILES notation for 4-methyl-1-[1-(4-propan-2-ylphenyl)sulfanylpiperidin-4-yl]piperidine?
The canonical SMILES for 4-methyl-1-[1-(4-propan-2-ylphenyl)sulfanylpiperidin-4-yl]piperidine is CC1CCN(C2CCN(Sc3ccc(C(C)C)cc3)CC2)CC1.
What is the InChIKey of 4-methyl-1-[1-(4-propan-2-ylphenyl)sulfanylpiperidin-4-yl]piperidine?
The InChIKey is MNHWJRYKPVOMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2S/c1-16(2)18-4-6-20(7-5-18)23-22-14-10-19(11-15-22)21-12-8-17(3)9-13-21/h4-7,16-17,19H,8-15H2,1-3H3.
What are the key properties of 4-methyl-1-[1-(4-propan-2-ylphenyl)sulfanylpiperidin-4-yl]piperidine?
4-methyl-1-[1-(4-propan-2-ylphenyl)sulfanylpiperidin-4-yl]piperidine has a molecular weight of 332.56 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[1-(4-propan-2-ylphenyl)sulfanylpiperidin-4-yl]piperidine is sourced from PubChem (CID 146666970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).