4-[2-[(4-methylsulfanylphenyl)methylamino]-2-oxoethyl]-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide

C25H33N3O5S — CID 53057646

IUPAC4-[2-[(4-methylsulfanylphenyl)methylamino]-2-oxoethyl]-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide
SMILESCOc1cc(NC(=O)N2CCC(CC(=O)NCc3ccc(SC)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C25H33N3O5S/c1-31-21-14-19(15-22(32-2)24(21)33-3)27-25(30)28-11-9-17(10-12-28)13-23(29)26-16-18-5-7-20(34-4)8-6-18/h5-8,14-15,17H,9-13,16H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyIDUTXRTZTHPBRE-UHFFFAOYSA-N
MW487.62 g/mol
LogP4.38
Rot. Bonds9

About 4-[2-[(4-methylsulfanylphenyl)methylamino]-2-oxoethyl]-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide

4-[2-[(4-methylsulfanylphenyl)methylamino]-2-oxoethyl]-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide (PubChem CID 53057646) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is 4-[2-[(4-methylsulfanylphenyl)methylamino]-2-oxoethyl]-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(4-methylsulfanylphenyl)methylamino]-2-oxoethyl]-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide
PubChem CID53057646
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Name4-[2-[(4-methylsulfanylphenyl)methylamino]-2-oxoethyl]-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide
SMILESCOc1cc(NC(=O)N2CCC(CC(=O)NCc3ccc(SC)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C25H33N3O5S/c1-31-21-14-19(15-22(32-2)24(21)33-3)27-25(30)28-11-9-17(10-12-28)13-23(29)26-16-18-5-7-20(34-4)8-6-18/h5-8,14-15,17H,9-13,16H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyIDUTXRTZTHPBRE-UHFFFAOYSA-N
XLogP4.38
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide
CID 53057643
4-[2-(butylamino)-2-oxoethyl]-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide
CID 53057634
4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide
CID 53198889
N-[(4-chlorophenyl)methyl]-2-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]acetamide
CID 46295103
4-[(4-tert-butylphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide
CID 46089269
2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 46330428
4-methyl-4-N-[(4-methylphenyl)methyl]-1-N-(3,4,5-trimethoxyphenyl)piperidine-1,4-dicarboxamide
CID 53070862
4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-phenylpiperidine-1-carboxamide
CID 52998803
N-cyclohexyl-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidine-1-carboxamide
CID 53057667
4-(pyrazol-1-ylmethyl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide
CID 90495359
N-(3,4,5-trimethoxyphenyl)azepane-1-carboxamide
CID 3051874
N-(3-chlorophenyl)-4-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]piperidine-1-carboxamide
CID 52998743

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methylsulfanylphenyl)methylamino]-2-oxoethyl]-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[2-[(4-methylsulfanylphenyl)methylamino]-2-oxoethyl]-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide (CID 53057646) is 4-[2-[(4-methylsulfanylphenyl)methylamino]-2-oxoethyl]-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-[(4-methylsulfanylphenyl)methylamino]-2-oxoethyl]-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[2-[(4-methylsulfanylphenyl)methylamino]-2-oxoethyl]-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide is COc1cc(NC(=O)N2CCC(CC(=O)NCc3ccc(SC)cc3)CC2)cc(OC)c1OC.
What is the InChIKey of 4-[2-[(4-methylsulfanylphenyl)methylamino]-2-oxoethyl]-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide?
The InChIKey is IDUTXRTZTHPBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-31-21-14-19(15-22(32-2)24(21)33-3)27-25(30)28-11-9-17(10-12-28)13-23(29)26-16-18-5-7-20(34-4)8-6-18/h5-8,14-15,17H,9-13,16H2,1-4H3,(H,26,29)(H,27,30).
What are the key properties of 4-[2-[(4-methylsulfanylphenyl)methylamino]-2-oxoethyl]-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide?
4-[2-[(4-methylsulfanylphenyl)methylamino]-2-oxoethyl]-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide has a molecular weight of 487.62 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methylsulfanylphenyl)methylamino]-2-oxoethyl]-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 53057646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).