1-[(4-bromophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide

C22H27BrN2OS — CID 43920681

IUPAC1-[(4-bromophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide
SMILESCc1ccc(SCCNC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C22H27BrN2OS/c1-17-2-8-21(9-3-17)27-15-12-24-22(26)19-10-13-25(14-11-19)16-18-4-6-20(23)7-5-18/h2-9,19H,10-16H2,1H3,(H,24,26)
InChIKeyLLPHRIKGNCSDIA-UHFFFAOYSA-N
MW447.44 g/mol
LogP4.88
Rot. Bonds7

About 1-[(4-bromophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide

1-[(4-bromophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide (PubChem CID 43920681) has the molecular formula C22H27BrN2OS and a molecular weight of 447.44 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide
PubChem CID43920681
Molecular FormulaC22H27BrN2OS
Molecular Weight447.44 g/mol
Exact Mass446.10
IUPAC Name1-[(4-bromophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide
SMILESCc1ccc(SCCNC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C22H27BrN2OS/c1-17-2-8-21(9-3-17)27-15-12-24-22(26)19-10-13-25(14-11-19)16-18-4-6-20(23)7-5-18/h2-9,19H,10-16H2,1H3,(H,24,26)
InChIKeyLLPHRIKGNCSDIA-UHFFFAOYSA-N
XLogP4.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-methylphenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide
CID 45010994
1-[(4-bromophenyl)methyl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43922978
N-[2-(4-methylphenoxy)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45021346
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide
CID 38146040
1-[(4-bromophenyl)methyl]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43923018
1-[(4-bromophenyl)methyl]-N-(2,5-dimethylphenyl)piperidine-4-carboxamide
CID 43919152
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45006705
1-[(2,6-dichlorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43920798
1-[(3-methylphenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 45009188
1-[(3-chlorophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide
CID 43920667
1-[(4-bromophenyl)methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43923058
1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide
CID 38116322

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide (CID 43920681) is 1-[(4-bromophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide is Cc1ccc(SCCNC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide?
The InChIKey is LLPHRIKGNCSDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2OS/c1-17-2-8-21(9-3-17)27-15-12-24-22(26)19-10-13-25(14-11-19)16-18-4-6-20(23)7-5-18/h2-9,19H,10-16H2,1H3,(H,24,26).
What are the key properties of 1-[(4-bromophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide?
1-[(4-bromophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide has a molecular weight of 447.44 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide is sourced from PubChem (CID 43920681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).