2-[(4-methylphenyl)methylsulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide

C21H26N2OS — CID 55621850

IUPAC2-[(4-methylphenyl)methylsulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
SMILESCc1ccc(CSCC(=O)NCC2CCN(c3ccccc3)C2)cc1
InChIInChI=1S/C21H26N2OS/c1-17-7-9-18(10-8-17)15-25-16-21(24)22-13-19-11-12-23(14-19)20-5-3-2-4-6-20/h2-10,19H,11-16H2,1H3,(H,22,24)
InChIKeyQEGKLVFVCUXKHT-UHFFFAOYSA-N
MW354.52 g/mol
LogP3.87
Rot. Bonds7

About 2-[(4-methylphenyl)methylsulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide

2-[(4-methylphenyl)methylsulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide (PubChem CID 55621850) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
PubChem CID55621850
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
SMILESCc1ccc(CSCC(=O)NCC2CCN(c3ccccc3)C2)cc1
InChIInChI=1S/C21H26N2OS/c1-17-7-9-18(10-8-17)15-25-16-21(24)22-13-19-11-12-23(14-19)20-5-3-2-4-6-20/h2-10,19H,11-16H2,1H3,(H,22,24)
InChIKeyQEGKLVFVCUXKHT-UHFFFAOYSA-N
XLogP3.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide (CID 55621850) is 2-[(4-methylphenyl)methylsulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide is Cc1ccc(CSCC(=O)NCC2CCN(c3ccccc3)C2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide?
The InChIKey is QEGKLVFVCUXKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-17-7-9-18(10-8-17)15-25-16-21(24)22-13-19-11-12-23(14-19)20-5-3-2-4-6-20/h2-10,19H,11-16H2,1H3,(H,22,24).
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide?
2-[(4-methylphenyl)methylsulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide has a molecular weight of 354.52 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide is sourced from PubChem (CID 55621850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).