N-benzyl-2-[[2-(benzylcarbamoyl)-6-piperidin-1-ylphenyl]disulfanyl]-3-piperidin-1-ylbenzamide

C38H42N4O2S2 — CID 88728717

IUPACN-benzyl-2-[[2-(benzylcarbamoyl)-6-piperidin-1-ylphenyl]disulfanyl]-3-piperidin-1-ylbenzamide
SMILESO=C(NCc1ccccc1)c1cccc(N2CCCCC2)c1SSc1c(C(=O)NCc2ccccc2)cccc1N1CCCCC1
InChIInChI=1S/C38H42N4O2S2/c43-37(39-27-29-15-5-1-6-16-29)31-19-13-21-33(41-23-9-3-10-24-41)35(31)45-46-36-32(38(44)40-28-30-17-7-2-8-18-30)20-14-22-34(36)42-25-11-4-12-26-42/h1-2,5-8,13-22H,3-4,9-12,23-28H2,(H,39,43)(H,40,44)
InChIKeyBYQVKXJMSCAVAG-UHFFFAOYSA-N
MW650.91 g/mol
LogP8.33
Rot. Bonds11

About N-benzyl-2-[[2-(benzylcarbamoyl)-6-piperidin-1-ylphenyl]disulfanyl]-3-piperidin-1-ylbenzamide

N-benzyl-2-[[2-(benzylcarbamoyl)-6-piperidin-1-ylphenyl]disulfanyl]-3-piperidin-1-ylbenzamide (PubChem CID 88728717) has the molecular formula C38H42N4O2S2 and a molecular weight of 650.91 g/mol. Its IUPAC name is N-benzyl-2-[[2-(benzylcarbamoyl)-6-piperidin-1-ylphenyl]disulfanyl]-3-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-(benzylcarbamoyl)-6-piperidin-1-ylphenyl]disulfanyl]-3-piperidin-1-ylbenzamide
PubChem CID88728717
Molecular FormulaC38H42N4O2S2
Molecular Weight650.91 g/mol
Exact Mass650.27
IUPAC NameN-benzyl-2-[[2-(benzylcarbamoyl)-6-piperidin-1-ylphenyl]disulfanyl]-3-piperidin-1-ylbenzamide
SMILESO=C(NCc1ccccc1)c1cccc(N2CCCCC2)c1SSc1c(C(=O)NCc2ccccc2)cccc1N1CCCCC1
InChIInChI=1S/C38H42N4O2S2/c43-37(39-27-29-15-5-1-6-16-29)31-19-13-21-33(41-23-9-3-10-24-41)35(31)45-46-36-32(38(44)40-28-30-17-7-2-8-18-30)20-14-22-34(36)42-25-11-4-12-26-42/h1-2,5-8,13-22H,3-4,9-12,23-28H2,(H,39,43)(H,40,44)
InChIKeyBYQVKXJMSCAVAG-UHFFFAOYSA-N
XLogP8.33
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.91
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-(benzylcarbamoyl)-6-piperidin-1-ylphenyl]disulfanyl]-3-piperidin-1-ylbenzamide?
The IUPAC name of N-benzyl-2-[[2-(benzylcarbamoyl)-6-piperidin-1-ylphenyl]disulfanyl]-3-piperidin-1-ylbenzamide (CID 88728717) is N-benzyl-2-[[2-(benzylcarbamoyl)-6-piperidin-1-ylphenyl]disulfanyl]-3-piperidin-1-ylbenzamide.
What is the SMILES notation for N-benzyl-2-[[2-(benzylcarbamoyl)-6-piperidin-1-ylphenyl]disulfanyl]-3-piperidin-1-ylbenzamide?
The canonical SMILES for N-benzyl-2-[[2-(benzylcarbamoyl)-6-piperidin-1-ylphenyl]disulfanyl]-3-piperidin-1-ylbenzamide is O=C(NCc1ccccc1)c1cccc(N2CCCCC2)c1SSc1c(C(=O)NCc2ccccc2)cccc1N1CCCCC1.
What is the InChIKey of N-benzyl-2-[[2-(benzylcarbamoyl)-6-piperidin-1-ylphenyl]disulfanyl]-3-piperidin-1-ylbenzamide?
The InChIKey is BYQVKXJMSCAVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O2S2/c43-37(39-27-29-15-5-1-6-16-29)31-19-13-21-33(41-23-9-3-10-24-41)35(31)45-46-36-32(38(44)40-28-30-17-7-2-8-18-30)20-14-22-34(36)42-25-11-4-12-26-42/h1-2,5-8,13-22H,3-4,9-12,23-28H2,(H,39,43)(H,40,44).
What are the key properties of N-benzyl-2-[[2-(benzylcarbamoyl)-6-piperidin-1-ylphenyl]disulfanyl]-3-piperidin-1-ylbenzamide?
N-benzyl-2-[[2-(benzylcarbamoyl)-6-piperidin-1-ylphenyl]disulfanyl]-3-piperidin-1-ylbenzamide has a molecular weight of 650.91 g/mol, XLogP of 8.33, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-(benzylcarbamoyl)-6-piperidin-1-ylphenyl]disulfanyl]-3-piperidin-1-ylbenzamide is sourced from PubChem (CID 88728717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).