N-[[3-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide

C29H34N2O3S — CID 23108698

IUPACN-[[3-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide
SMILESCOc1ccc(CN2CCC(c3cccc(CNC(=O)c4ccc(SC)cc4)c3)CC2)c(OC)c1
InChIInChI=1S/C29H34N2O3S/c1-33-26-10-7-25(28(18-26)34-2)20-31-15-13-22(14-16-31)24-6-4-5-21(17-24)19-30-29(32)23-8-11-27(35-3)12-9-23/h4-12,17-18,22H,13-16,19-20H2,1-3H3,(H,30,32)
InChIKeyFEFACIOEXPHHNU-UHFFFAOYSA-N
MW490.67 g/mol
LogP5.74
Rot. Bonds9

About N-[[3-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide

N-[[3-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide (PubChem CID 23108698) has the molecular formula C29H34N2O3S and a molecular weight of 490.67 g/mol. Its IUPAC name is N-[[3-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[[3-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide
PubChem CID23108698
Molecular FormulaC29H34N2O3S
Molecular Weight490.67 g/mol
Exact Mass490.23
IUPAC NameN-[[3-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide
SMILESCOc1ccc(CN2CCC(c3cccc(CNC(=O)c4ccc(SC)cc4)c3)CC2)c(OC)c1
InChIInChI=1S/C29H34N2O3S/c1-33-26-10-7-25(28(18-26)34-2)20-31-15-13-22(14-16-31)24-6-4-5-21(17-24)19-30-29(32)23-8-11-27(35-3)12-9-23/h4-12,17-18,22H,13-16,19-20H2,1-3H3,(H,30,32)
InChIKeyFEFACIOEXPHHNU-UHFFFAOYSA-N
XLogP5.74
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide
CID 23108917
N-[[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide
CID 23108747
4-fluoro-N-[[3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]benzamide
CID 23108835
4-methylsulfanyl-N-[[3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]phenyl]methyl]benzamide
CID 23108845
N-[[3-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-4-fluorobenzamide
CID 23108705
2,4-dimethoxy-N-[[3-[1-(2-methyl-4-phenylpentyl)piperidin-4-yl]phenyl]methyl]benzamide
CID 23108985
4-methoxy-N-[[3-[[(4-methoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 4118576
3-[3-[(2,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 50789015
N-[(2,4-dimethoxyphenyl)methyl]-3-[(3S)-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]propanamide
CID 26336124
1-[(2,4-dimethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 1071362
1-[(2,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 1071363
N-[(2,4-dimethoxyphenyl)methyl]-4-phenylbenzamide
CID 46590205

Frequently Asked Questions

What is the IUPAC name of N-[[3-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[[3-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide (CID 23108698) is N-[[3-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[[3-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[[3-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide is COc1ccc(CN2CCC(c3cccc(CNC(=O)c4ccc(SC)cc4)c3)CC2)c(OC)c1.
What is the InChIKey of N-[[3-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide?
The InChIKey is FEFACIOEXPHHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3S/c1-33-26-10-7-25(28(18-26)34-2)20-31-15-13-22(14-16-31)24-6-4-5-21(17-24)19-30-29(32)23-8-11-27(35-3)12-9-23/h4-12,17-18,22H,13-16,19-20H2,1-3H3,(H,30,32).
What are the key properties of N-[[3-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide?
N-[[3-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide has a molecular weight of 490.67 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 23108698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).