2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide

C23H30N2OS — CID 46766984

IUPAC2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESCc1cc(C)cc(CSCC(=O)NCc2ccc(CN3CCCC3)cc2)c1
InChIInChI=1S/C23H30N2OS/c1-18-11-19(2)13-22(12-18)16-27-17-23(26)24-14-20-5-7-21(8-6-20)15-25-9-3-4-10-25/h5-8,11-13H,3-4,9-10,14-17H2,1-2H3,(H,24,26)
InChIKeyQOJOVNAKPRCUOY-UHFFFAOYSA-N
MW382.57 g/mol
LogP4.45
Rot. Bonds8

About 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide

2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 46766984) has the molecular formula C23H30N2OS and a molecular weight of 382.57 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID46766984
Molecular FormulaC23H30N2OS
Molecular Weight382.57 g/mol
Exact Mass382.21
IUPAC Name2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESCc1cc(C)cc(CSCC(=O)NCc2ccc(CN3CCCC3)cc2)c1
InChIInChI=1S/C23H30N2OS/c1-18-11-19(2)13-22(12-18)16-27-17-23(26)24-14-20-5-7-21(8-6-20)15-25-9-3-4-10-25/h5-8,11-13H,3-4,9-10,14-17H2,1-2H3,(H,24,26)
InChIKeyQOJOVNAKPRCUOY-UHFFFAOYSA-N
XLogP4.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 31591431
2-[(4-methoxyphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46766994
2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767479
N-[(2-chlorophenyl)methyl]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 126154095
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide
CID 120704106
3-benzylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46767349
3-benzylsulfanyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46767858
2-(3,5-dimethylphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46767450
(2R)-2-(3,5-dimethylphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94015246
2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 110006919
2-(4-methylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 38743222
2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 108997193

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide (CID 46766984) is 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide is Cc1cc(C)cc(CSCC(=O)NCc2ccc(CN3CCCC3)cc2)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is QOJOVNAKPRCUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2OS/c1-18-11-19(2)13-22(12-18)16-27-17-23(26)24-14-20-5-7-21(8-6-20)15-25-9-3-4-10-25/h5-8,11-13H,3-4,9-10,14-17H2,1-2H3,(H,24,26).
What are the key properties of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 382.57 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 46766984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).