3-benzyl-4-(4-bromo-5-methylthiophen-2-yl)piperidine

C17H20BrNS — CID 102845451

IUPAC3-benzyl-4-(4-bromo-5-methylthiophen-2-yl)piperidine
SMILESCc1sc(C2CCNCC2Cc2ccccc2)cc1Br
InChIInChI=1S/C17H20BrNS/c1-12-16(18)10-17(20-12)15-7-8-19-11-14(15)9-13-5-3-2-4-6-13/h2-6,10,14-15,19H,7-9,11H2,1H3
InChIKeySZZXTZJMGGKQLE-UHFFFAOYSA-N
MW350.33 g/mol
LogP4.75
Rot. Bonds3

About 3-benzyl-4-(4-bromo-5-methylthiophen-2-yl)piperidine

3-benzyl-4-(4-bromo-5-methylthiophen-2-yl)piperidine (PubChem CID 102845451) has the molecular formula C17H20BrNS and a molecular weight of 350.33 g/mol. Its IUPAC name is 3-benzyl-4-(4-bromo-5-methylthiophen-2-yl)piperidine.

Molecular Properties

Compound Name3-benzyl-4-(4-bromo-5-methylthiophen-2-yl)piperidine
PubChem CID102845451
Molecular FormulaC17H20BrNS
Molecular Weight350.33 g/mol
Exact Mass349.05
IUPAC Name3-benzyl-4-(4-bromo-5-methylthiophen-2-yl)piperidine
SMILESCc1sc(C2CCNCC2Cc2ccccc2)cc1Br
InChIInChI=1S/C17H20BrNS/c1-12-16(18)10-17(20-12)15-7-8-19-11-14(15)9-13-5-3-2-4-6-13/h2-6,10,14-15,19H,7-9,11H2,1H3
InChIKeySZZXTZJMGGKQLE-UHFFFAOYSA-N
XLogP4.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(4-bromo-5-methylthiophen-2-yl)piperidine?
The IUPAC name of 3-benzyl-4-(4-bromo-5-methylthiophen-2-yl)piperidine (CID 102845451) is 3-benzyl-4-(4-bromo-5-methylthiophen-2-yl)piperidine.
What is the SMILES notation for 3-benzyl-4-(4-bromo-5-methylthiophen-2-yl)piperidine?
The canonical SMILES for 3-benzyl-4-(4-bromo-5-methylthiophen-2-yl)piperidine is Cc1sc(C2CCNCC2Cc2ccccc2)cc1Br.
What is the InChIKey of 3-benzyl-4-(4-bromo-5-methylthiophen-2-yl)piperidine?
The InChIKey is SZZXTZJMGGKQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNS/c1-12-16(18)10-17(20-12)15-7-8-19-11-14(15)9-13-5-3-2-4-6-13/h2-6,10,14-15,19H,7-9,11H2,1H3.
What are the key properties of 3-benzyl-4-(4-bromo-5-methylthiophen-2-yl)piperidine?
3-benzyl-4-(4-bromo-5-methylthiophen-2-yl)piperidine has a molecular weight of 350.33 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(4-bromo-5-methylthiophen-2-yl)piperidine is sourced from PubChem (CID 102845451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).