N-(2,5-diethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide

C20H26N2O3S — CID 4600210

IUPACN-(2,5-diethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide
SMILESCCOc1ccc(OCC)c(NC(=O)CCSCCc2ccccn2)c1
InChIInChI=1S/C20H26N2O3S/c1-3-24-17-8-9-19(25-4-2)18(15-17)22-20(23)11-14-26-13-10-16-7-5-6-12-21-16/h5-9,12,15H,3-4,10-11,13-14H2,1-2H3,(H,22,23)
InChIKeyCGGMCJKCEULSAN-UHFFFAOYSA-N
MW374.51 g/mol
LogP4.18
Rot. Bonds11

About N-(2,5-diethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide

N-(2,5-diethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide (PubChem CID 4600210) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is N-(2,5-diethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(2,5-diethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide
PubChem CID4600210
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC NameN-(2,5-diethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide
SMILESCCOc1ccc(OCC)c(NC(=O)CCSCCc2ccccn2)c1
InChIInChI=1S/C20H26N2O3S/c1-3-24-17-8-9-19(25-4-2)18(15-17)22-20(23)11-14-26-13-10-16-7-5-6-12-21-16/h5-9,12,15H,3-4,10-11,13-14H2,1-2H3,(H,22,23)
InChIKeyCGGMCJKCEULSAN-UHFFFAOYSA-N
XLogP4.18
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,5-diethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
The IUPAC name of N-(2,5-diethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide (CID 4600210) is N-(2,5-diethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide.
What is the SMILES notation for N-(2,5-diethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
The canonical SMILES for N-(2,5-diethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide is CCOc1ccc(OCC)c(NC(=O)CCSCCc2ccccn2)c1.
What is the InChIKey of N-(2,5-diethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
The InChIKey is CGGMCJKCEULSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-3-24-17-8-9-19(25-4-2)18(15-17)22-20(23)11-14-26-13-10-16-7-5-6-12-21-16/h5-9,12,15H,3-4,10-11,13-14H2,1-2H3,(H,22,23).
What are the key properties of N-(2,5-diethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
N-(2,5-diethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide has a molecular weight of 374.51 g/mol, XLogP of 4.18, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxyphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide is sourced from PubChem (CID 4600210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).