N-(2-tert-butylsulfanylethyl)-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide

C19H28Cl2N2OS — CID 43922756

IUPACN-(2-tert-butylsulfanylethyl)-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide
SMILESCC(C)(C)SCCNC(=O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H28Cl2N2OS/c1-19(2,3)25-11-8-22-18(24)15-6-9-23(10-7-15)13-14-4-5-16(20)17(21)12-14/h4-5,12,15H,6-11,13H2,1-3H3,(H,22,24)
InChIKeyDPTLJIPLVLCEOK-UHFFFAOYSA-N
MW403.42 g/mol
LogP4.85
Rot. Bonds6

About N-(2-tert-butylsulfanylethyl)-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide

N-(2-tert-butylsulfanylethyl)-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide (PubChem CID 43922756) has the molecular formula C19H28Cl2N2OS and a molecular weight of 403.42 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide
PubChem CID43922756
Molecular FormulaC19H28Cl2N2OS
Molecular Weight403.42 g/mol
Exact Mass402.13
IUPAC NameN-(2-tert-butylsulfanylethyl)-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide
SMILESCC(C)(C)SCCNC(=O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H28Cl2N2OS/c1-19(2,3)25-11-8-22-18(24)15-6-9-23(10-7-15)13-14-4-5-16(20)17(21)12-14/h4-5,12,15H,6-11,13H2,1-3H3,(H,22,24)
InChIKeyDPTLJIPLVLCEOK-UHFFFAOYSA-N
XLogP4.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 54.85
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

N-(2-tert-butylsulfanylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide
CID 53284596
1-[(3,4-dichlorophenyl)methyl]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43922594
N-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43920957
N-[3-(2-chlorophenyl)propyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 46773335
1-[(3,4-dichlorophenyl)methyl]-N-[3-(4-methoxyphenyl)propyl]piperidine-4-carboxamide
CID 46773556
1-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide;oxalic acid
CID 163328469
N-[(2-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 53284707
N-(2-tert-butylsulfanylethyl)-1-[(3-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43922745
1-[(3,4-dichlorophenyl)methyl]-N-pentan-3-ylpiperidine-4-carboxamide
CID 53284678
N-(2-tert-butylsulfanylethyl)-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 53283577
1-[(4-chlorophenyl)methyl]-N-(2-cyclohexylsulfanylethyl)piperidine-4-carboxamide
CID 45015794
1-[(3,4-dichlorophenyl)methyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 53284623

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide (CID 43922756) is N-(2-tert-butylsulfanylethyl)-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide is CC(C)(C)SCCNC(=O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is DPTLJIPLVLCEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28Cl2N2OS/c1-19(2,3)25-11-8-22-18(24)15-6-9-23(10-7-15)13-14-4-5-16(20)17(21)12-14/h4-5,12,15H,6-11,13H2,1-3H3,(H,22,24).
What are the key properties of N-(2-tert-butylsulfanylethyl)-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide?
N-(2-tert-butylsulfanylethyl)-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 403.42 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 43922756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).