N-(4-methylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide

C17H20N2OS — CID 4600207

IUPACN-(4-methylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide
SMILESCc1ccc(NC(=O)CCSCCc2ccccn2)cc1
InChIInChI=1S/C17H20N2OS/c1-14-5-7-16(8-6-14)19-17(20)10-13-21-12-9-15-4-2-3-11-18-15/h2-8,11H,9-10,12-13H2,1H3,(H,19,20)
InChIKeyBWOIGYYNJOKSRX-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.69
Rot. Bonds7

About N-(4-methylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide

N-(4-methylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide (PubChem CID 4600207) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is N-(4-methylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide
PubChem CID4600207
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC NameN-(4-methylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide
SMILESCc1ccc(NC(=O)CCSCCc2ccccn2)cc1
InChIInChI=1S/C17H20N2OS/c1-14-5-7-16(8-6-14)19-17(20)10-13-21-12-9-15-4-2-3-11-18-15/h2-8,11H,9-10,12-13H2,1H3,(H,19,20)
InChIKeyBWOIGYYNJOKSRX-UHFFFAOYSA-N
XLogP3.69
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-methylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
The IUPAC name of N-(4-methylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide (CID 4600207) is N-(4-methylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide.
What is the SMILES notation for N-(4-methylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
The canonical SMILES for N-(4-methylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide is Cc1ccc(NC(=O)CCSCCc2ccccn2)cc1.
What is the InChIKey of N-(4-methylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
The InChIKey is BWOIGYYNJOKSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-14-5-7-16(8-6-14)19-17(20)10-13-21-12-9-15-4-2-3-11-18-15/h2-8,11H,9-10,12-13H2,1H3,(H,19,20).
What are the key properties of N-(4-methylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
N-(4-methylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide has a molecular weight of 300.43 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide is sourced from PubChem (CID 4600207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).