1-(4-bromophenyl)sulfanyl-4-[(4-methylpiperidin-1-yl)methyl]piperidine

C18H27BrN2S — CID 146666952

IUPAC1-(4-bromophenyl)sulfanyl-4-[(4-methylpiperidin-1-yl)methyl]piperidine
SMILESCC1CCN(CC2CCN(Sc3ccc(Br)cc3)CC2)CC1
InChIInChI=1S/C18H27BrN2S/c1-15-6-10-20(11-7-15)14-16-8-12-21(13-9-16)22-18-4-2-17(19)3-5-18/h2-5,15-16H,6-14H2,1H3
InChIKeyGOQMJLPQNDZXIJ-UHFFFAOYSA-N
MW383.40 g/mol
LogP4.90
Rot. Bonds4

About 1-(4-bromophenyl)sulfanyl-4-[(4-methylpiperidin-1-yl)methyl]piperidine

1-(4-bromophenyl)sulfanyl-4-[(4-methylpiperidin-1-yl)methyl]piperidine (PubChem CID 146666952) has the molecular formula C18H27BrN2S and a molecular weight of 383.40 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfanyl-4-[(4-methylpiperidin-1-yl)methyl]piperidine.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfanyl-4-[(4-methylpiperidin-1-yl)methyl]piperidine
PubChem CID146666952
Molecular FormulaC18H27BrN2S
Molecular Weight383.40 g/mol
Exact Mass382.11
IUPAC Name1-(4-bromophenyl)sulfanyl-4-[(4-methylpiperidin-1-yl)methyl]piperidine
SMILESCC1CCN(CC2CCN(Sc3ccc(Br)cc3)CC2)CC1
InChIInChI=1S/C18H27BrN2S/c1-15-6-10-20(11-7-15)14-16-8-12-21(13-9-16)22-18-4-2-17(19)3-5-18/h2-5,15-16H,6-14H2,1H3
InChIKeyGOQMJLPQNDZXIJ-UHFFFAOYSA-N
XLogP4.90
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 54.90
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 1-(4-bromophenyl)sulfanyl-4-[(4-methylpiperidin-1-yl)methyl]piperidine?
The IUPAC name of 1-(4-bromophenyl)sulfanyl-4-[(4-methylpiperidin-1-yl)methyl]piperidine (CID 146666952) is 1-(4-bromophenyl)sulfanyl-4-[(4-methylpiperidin-1-yl)methyl]piperidine.
What is the SMILES notation for 1-(4-bromophenyl)sulfanyl-4-[(4-methylpiperidin-1-yl)methyl]piperidine?
The canonical SMILES for 1-(4-bromophenyl)sulfanyl-4-[(4-methylpiperidin-1-yl)methyl]piperidine is CC1CCN(CC2CCN(Sc3ccc(Br)cc3)CC2)CC1.
What is the InChIKey of 1-(4-bromophenyl)sulfanyl-4-[(4-methylpiperidin-1-yl)methyl]piperidine?
The InChIKey is GOQMJLPQNDZXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2S/c1-15-6-10-20(11-7-15)14-16-8-12-21(13-9-16)22-18-4-2-17(19)3-5-18/h2-5,15-16H,6-14H2,1H3.
What are the key properties of 1-(4-bromophenyl)sulfanyl-4-[(4-methylpiperidin-1-yl)methyl]piperidine?
1-(4-bromophenyl)sulfanyl-4-[(4-methylpiperidin-1-yl)methyl]piperidine has a molecular weight of 383.40 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfanyl-4-[(4-methylpiperidin-1-yl)methyl]piperidine is sourced from PubChem (CID 146666952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).