N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide

C37H42N4O5S — CID 44536226

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide
SMILESCN1CCC(C(=O)N(Cc2ccc(-c3ccc(CNCCc4ccc(S(C)(=O)=O)cc4)cn3)cc2)Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C37H42N4O5S/c1-40-19-16-32(17-20-40)37(42)41(25-29-8-14-35-36(21-29)46-26-45-35)24-28-3-9-31(10-4-28)34-13-7-30(23-39-34)22-38-18-15-27-5-11-33(12-6-27)47(2,43)44/h3-14,21,23,32,38H,15-20,22,24-26H2,1-2H3
InChIKeyJFEZZDJZJIJCAB-UHFFFAOYSA-N
MW654.83 g/mol
LogP5.08
Rot. Bonds12

About N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide (PubChem CID 44536226) has the molecular formula C37H42N4O5S and a molecular weight of 654.83 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide
PubChem CID44536226
Molecular FormulaC37H42N4O5S
Molecular Weight654.83 g/mol
Exact Mass654.29
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide
SMILESCN1CCC(C(=O)N(Cc2ccc(-c3ccc(CNCCc4ccc(S(C)(=O)=O)cc4)cn3)cc2)Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C37H42N4O5S/c1-40-19-16-32(17-20-40)37(42)41(25-29-8-14-35-36(21-29)46-26-45-35)24-28-3-9-31(10-4-28)34-13-7-30(23-39-34)22-38-18-15-27-5-11-33(12-6-27)47(2,43)44/h3-14,21,23,32,38H,15-20,22,24-26H2,1-2H3
InChIKeyJFEZZDJZJIJCAB-UHFFFAOYSA-N
XLogP5.08
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.83
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide (CID 44536226) is N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide is CN1CCC(C(=O)N(Cc2ccc(-c3ccc(CNCCc4ccc(S(C)(=O)=O)cc4)cn3)cc2)Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is JFEZZDJZJIJCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O5S/c1-40-19-16-32(17-20-40)37(42)41(25-29-8-14-35-36(21-29)46-26-45-35)24-28-3-9-31(10-4-28)34-13-7-30(23-39-34)22-38-18-15-27-5-11-33(12-6-27)47(2,43)44/h3-14,21,23,32,38H,15-20,22,24-26H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 654.83 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 44536226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).