2-[(4-methoxyphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide

C22H28N2O2S — CID 46766994

IUPAC2-[(4-methoxyphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESCOc1ccc(CSCC(=O)NCc2ccc(CN3CCCC3)cc2)cc1
InChIInChI=1S/C22H28N2O2S/c1-26-21-10-8-20(9-11-21)16-27-17-22(25)23-14-18-4-6-19(7-5-18)15-24-12-2-3-13-24/h4-11H,2-3,12-17H2,1H3,(H,23,25)
InChIKeyCHCWDCPKDZBISH-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.84
Rot. Bonds9

About 2-[(4-methoxyphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide

2-[(4-methoxyphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 46766994) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID46766994
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name2-[(4-methoxyphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESCOc1ccc(CSCC(=O)NCc2ccc(CN3CCCC3)cc2)cc1
InChIInChI=1S/C22H28N2O2S/c1-26-21-10-8-20(9-11-21)16-27-17-22(25)23-14-18-4-6-19(7-5-18)15-24-12-2-3-13-24/h4-11H,2-3,12-17H2,1H3,(H,23,25)
InChIKeyCHCWDCPKDZBISH-UHFFFAOYSA-N
XLogP3.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 31591431
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46766984
N-[[4-(dimethylamino)phenyl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 53278903
2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767479
2-(4-methoxyphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46767803
3-benzylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46767349
N,4-bis[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27516945
(2S)-2-(4-methoxyphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015127
3-benzylsulfanyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46767858
2-[(4-methoxyphenyl)methylsulfanyl]-N-methylacetamide
CID 53279533
2-[(4-methoxyphenyl)methylsulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 53279657
N-(2-methoxyethyl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 53279569

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide (CID 46766994) is 2-[(4-methoxyphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide is COc1ccc(CSCC(=O)NCc2ccc(CN3CCCC3)cc2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is CHCWDCPKDZBISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-26-21-10-8-20(9-11-21)16-27-17-22(25)23-14-18-4-6-19(7-5-18)15-24-12-2-3-13-24/h4-11H,2-3,12-17H2,1H3,(H,23,25).
What are the key properties of 2-[(4-methoxyphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
2-[(4-methoxyphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 384.55 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 46766994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).