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

C22H28N2OS — CID 46767349

IUPAC3-benzylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESO=C(CCSCc1ccccc1)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C22H28N2OS/c25-22(12-15-26-18-21-6-2-1-3-7-21)23-16-19-8-10-20(11-9-19)17-24-13-4-5-14-24/h1-3,6-11H,4-5,12-18H2,(H,23,25)
InChIKeyFTBUWNMPWOMTDR-UHFFFAOYSA-N
MW368.55 g/mol
LogP4.22
Rot. Bonds9

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

3-benzylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 46767349) has the molecular formula C22H28N2OS and a molecular weight of 368.55 g/mol. Its IUPAC name is 3-benzylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-benzylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID46767349
Molecular FormulaC22H28N2OS
Molecular Weight368.55 g/mol
Exact Mass368.19
IUPAC Name3-benzylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESO=C(CCSCc1ccccc1)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C22H28N2OS/c25-22(12-15-26-18-21-6-2-1-3-7-21)23-16-19-8-10-20(11-9-19)17-24-13-4-5-14-24/h1-3,6-11H,4-5,12-18H2,(H,23,25)
InChIKeyFTBUWNMPWOMTDR-UHFFFAOYSA-N
XLogP4.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 54.22
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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Related Compounds

3-benzylsulfanyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46767858
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
2-[(4-methoxyphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46766994
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46766984
3-(benzenesulfonamido)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 18119432
4-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119867300
4-(methylamino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119835753
4-(methylamino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 119836186
1-[2-oxo-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]ethyl]piperidine-4-carboxylic acid
CID 119907519

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-benzylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide (CID 46767349) is 3-benzylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-benzylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-benzylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide is O=C(CCSCc1ccccc1)NCc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 3-benzylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is FTBUWNMPWOMTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2OS/c25-22(12-15-26-18-21-6-2-1-3-7-21)23-16-19-8-10-20(11-9-19)17-24-13-4-5-14-24/h1-3,6-11H,4-5,12-18H2,(H,23,25).
What are the key properties of 3-benzylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
3-benzylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 368.55 g/mol, XLogP of 4.22, 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-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 46767349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).