3-benzylsulfanyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide

C23H30N2OS — CID 46767858

IUPAC3-benzylsulfanyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESO=C(CCSCc1ccccc1)NCc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C23H30N2OS/c26-23(13-16-27-19-22-7-3-1-4-8-22)24-17-20-9-11-21(12-10-20)18-25-14-5-2-6-15-25/h1,3-4,7-12H,2,5-6,13-19H2,(H,24,26)
InChIKeyCTVSEOXOWDJSOG-UHFFFAOYSA-N
MW382.57 g/mol
LogP4.61
Rot. Bonds9

About 3-benzylsulfanyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide

3-benzylsulfanyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 46767858) has the molecular formula C23H30N2OS and a molecular weight of 382.57 g/mol. Its IUPAC name is 3-benzylsulfanyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-benzylsulfanyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID46767858
Molecular FormulaC23H30N2OS
Molecular Weight382.57 g/mol
Exact Mass382.21
IUPAC Name3-benzylsulfanyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESO=C(CCSCc1ccccc1)NCc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C23H30N2OS/c26-23(13-16-27-19-22-7-3-1-4-8-22)24-17-20-9-11-21(12-10-20)18-25-14-5-2-6-15-25/h1,3-4,7-12H,2,5-6,13-19H2,(H,24,26)
InChIKeyCTVSEOXOWDJSOG-UHFFFAOYSA-N
XLogP4.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-benzylsulfanyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46767349
3-phenylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46766988
2-(4-benzylpiperazin-1-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 30863248
2-[(4-fluorophenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 31591431
2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767479
3-(benzenesulfonamido)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 18119432
2-[(4-methoxyphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46766994
4-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119867300
4-(methylamino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 119836186
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide
CID 120704106
N-[4-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]butyl]cyclopropanecarboxamide
CID 39994439
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46766984

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-benzylsulfanyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide (CID 46767858) is 3-benzylsulfanyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-benzylsulfanyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-benzylsulfanyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide is O=C(CCSCc1ccccc1)NCc1ccc(CN2CCCCC2)cc1.
What is the InChIKey of 3-benzylsulfanyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is CTVSEOXOWDJSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2OS/c26-23(13-16-27-19-22-7-3-1-4-8-22)24-17-20-9-11-21(12-10-20)18-25-14-5-2-6-15-25/h1,3-4,7-12H,2,5-6,13-19H2,(H,24,26).
What are the key properties of 3-benzylsulfanyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
3-benzylsulfanyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 382.57 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 46767858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).