3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-methyl-4-(piperidin-1-ylmethyl)benzamide

C23H28Cl2N2OS — CID 134548571

IUPAC3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-methyl-4-(piperidin-1-ylmethyl)benzamide
SMILESCCSc1ccc(Cl)cc1CNC(=O)c1cc(C)c(CN2CCCCC2)c(Cl)c1
InChIInChI=1S/C23H28Cl2N2OS/c1-3-29-22-8-7-19(24)12-18(22)14-26-23(28)17-11-16(2)20(21(25)13-17)15-27-9-5-4-6-10-27/h7-8,11-13H,3-6,9-10,14-15H2,1-2H3,(H,26,28)
InChIKeyXOSUHVOBEOKWNJ-UHFFFAOYSA-N
MW451.46 g/mol
LogP6.33
Rot. Bonds7

About 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-methyl-4-(piperidin-1-ylmethyl)benzamide

3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-methyl-4-(piperidin-1-ylmethyl)benzamide (PubChem CID 134548571) has the molecular formula C23H28Cl2N2OS and a molecular weight of 451.46 g/mol. Its IUPAC name is 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-methyl-4-(piperidin-1-ylmethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-methyl-4-(piperidin-1-ylmethyl)benzamide
PubChem CID134548571
Molecular FormulaC23H28Cl2N2OS
Molecular Weight451.46 g/mol
Exact Mass450.13
IUPAC Name3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-methyl-4-(piperidin-1-ylmethyl)benzamide
SMILESCCSc1ccc(Cl)cc1CNC(=O)c1cc(C)c(CN2CCCCC2)c(Cl)c1
InChIInChI=1S/C23H28Cl2N2OS/c1-3-29-22-8-7-19(24)12-18(22)14-26-23(28)17-11-16(2)20(21(25)13-17)15-27-9-5-4-6-10-27/h7-8,11-13H,3-6,9-10,14-15H2,1-2H3,(H,26,28)
InChIKeyXOSUHVOBEOKWNJ-UHFFFAOYSA-N
XLogP6.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.46
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 134548740
3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzamide
CID 134548555
3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-5-fluoro-4-(piperidin-1-ylmethyl)benzamide
CID 134548589
4-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-3-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)benzamide
CID 134548497
N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide
CID 134548383
N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
CID 134548583
3-chloro-N-[(5-chloro-2-propylsulfonylphenyl)methyl]-5-fluoro-4-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]benzamide
CID 130177490
3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide
CID 134548660
N-(2-aminoethyl)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 140795309
3-(3-acetamidopyrrolidin-1-yl)-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide
CID 134548782
4-propan-2-yl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 9142470
3-fluoro-4-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 8546489

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-methyl-4-(piperidin-1-ylmethyl)benzamide?
The IUPAC name of 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-methyl-4-(piperidin-1-ylmethyl)benzamide (CID 134548571) is 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-methyl-4-(piperidin-1-ylmethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-methyl-4-(piperidin-1-ylmethyl)benzamide?
The canonical SMILES for 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-methyl-4-(piperidin-1-ylmethyl)benzamide is CCSc1ccc(Cl)cc1CNC(=O)c1cc(C)c(CN2CCCCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-methyl-4-(piperidin-1-ylmethyl)benzamide?
The InChIKey is XOSUHVOBEOKWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2OS/c1-3-29-22-8-7-19(24)12-18(22)14-26-23(28)17-11-16(2)20(21(25)13-17)15-27-9-5-4-6-10-27/h7-8,11-13H,3-6,9-10,14-15H2,1-2H3,(H,26,28).
What are the key properties of 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-methyl-4-(piperidin-1-ylmethyl)benzamide?
3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-methyl-4-(piperidin-1-ylmethyl)benzamide has a molecular weight of 451.46 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-methyl-4-(piperidin-1-ylmethyl)benzamide is sourced from PubChem (CID 134548571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).