1-[(3-methoxyphenyl)methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide

C28H32N2O2S — CID 43922515

IUPAC1-[(3-methoxyphenyl)methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide
SMILESCOc1cccc(CN2CCC(C(=O)Nc3ccc(CSc4ccccc4)cc3C)CC2)c1
InChIInChI=1S/C28H32N2O2S/c1-21-17-23(20-33-26-9-4-3-5-10-26)11-12-27(21)29-28(31)24-13-15-30(16-14-24)19-22-7-6-8-25(18-22)32-2/h3-12,17-18,24H,13-16,19-20H2,1-2H3,(H,29,31)
InChIKeyCLYSLLSKJFIURL-UHFFFAOYSA-N
MW460.64 g/mol
LogP6.15
Rot. Bonds8

About 1-[(3-methoxyphenyl)methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide

1-[(3-methoxyphenyl)methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide (PubChem CID 43922515) has the molecular formula C28H32N2O2S and a molecular weight of 460.64 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide
PubChem CID43922515
Molecular FormulaC28H32N2O2S
Molecular Weight460.64 g/mol
Exact Mass460.22
IUPAC Name1-[(3-methoxyphenyl)methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide
SMILESCOc1cccc(CN2CCC(C(=O)Nc3ccc(CSc4ccccc4)cc3C)CC2)c1
InChIInChI=1S/C28H32N2O2S/c1-21-17-23(20-33-26-9-4-3-5-10-26)11-12-27(21)29-28(31)24-13-15-30(16-14-24)19-22-7-6-8-25(18-22)32-2/h3-12,17-18,24H,13-16,19-20H2,1-2H3,(H,29,31)
InChIKeyCLYSLLSKJFIURL-UHFFFAOYSA-N
XLogP6.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.64
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methoxyphenyl)methyl]-N-(2-phenylsulfanylphenyl)piperidine-4-carboxamide
CID 38095087
1-[(3-methoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-4-carboxamide
CID 43920642
N-(2,4-difluorophenyl)-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 43923139
1-[(3-methoxyphenyl)methyl]-N-naphthalen-2-ylpiperidine-4-carboxamide
CID 43919627
N-(4-bromo-2-fluorophenyl)-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 38095881
N-(3-chloro-4-methylphenyl)-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 43921688
1-[(3-methoxyphenyl)methyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 1343442
1-[(3-ethoxyphenyl)methyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 43920258
N-[4-(cyanomethyl)phenyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 43921809
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23906308
N-[(3-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 53284778
1-[(3-methoxyphenyl)methyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917834

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide (CID 43922515) is 1-[(3-methoxyphenyl)methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide is COc1cccc(CN2CCC(C(=O)Nc3ccc(CSc4ccccc4)cc3C)CC2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide?
The InChIKey is CLYSLLSKJFIURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2S/c1-21-17-23(20-33-26-9-4-3-5-10-26)11-12-27(21)29-28(31)24-13-15-30(16-14-24)19-22-7-6-8-25(18-22)32-2/h3-12,17-18,24H,13-16,19-20H2,1-2H3,(H,29,31).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide?
1-[(3-methoxyphenyl)methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 460.64 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 43922515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).