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

C21H26N2OS — CID 46766988

IUPAC3-phenylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESO=C(CCSc1ccccc1)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C21H26N2OS/c24-21(12-15-25-20-6-2-1-3-7-20)22-16-18-8-10-19(11-9-18)17-23-13-4-5-14-23/h1-3,6-11H,4-5,12-17H2,(H,22,24)
InChIKeyCNETWQDWSDYUSA-UHFFFAOYSA-N
MW354.52 g/mol
LogP4.08
Rot. Bonds8

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

3-phenylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 46766988) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 3-phenylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-phenylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID46766988
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name3-phenylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESO=C(CCSc1ccccc1)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C21H26N2OS/c24-21(12-15-25-20-6-2-1-3-7-20)22-16-18-8-10-19(11-9-18)17-23-13-4-5-14-23/h1-3,6-11H,4-5,12-17H2,(H,22,24)
InChIKeyCNETWQDWSDYUSA-UHFFFAOYSA-N
XLogP4.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-(4-benzylpiperazin-1-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 30863248
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-phenylsulfanylpropanamide
CID 9481241
2-phenylsulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 9143003
3-(benzenesulfonamido)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 18119432
1-[(4-chlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide
CID 43920628
4-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119867300
N-[[4-(chloromethyl)phenyl]methyl]-2-phenylsulfanylacetamide
CID 107233249
3-phenylsulfanyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 24584153
4-(methylamino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 119836186
4-(methylamino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119835753

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-phenylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide (CID 46766988) is 3-phenylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-phenylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-phenylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide is O=C(CCSc1ccccc1)NCc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 3-phenylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is CNETWQDWSDYUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c24-21(12-15-25-20-6-2-1-3-7-20)22-16-18-8-10-19(11-9-18)17-23-13-4-5-14-23/h1-3,6-11H,4-5,12-17H2,(H,22,24).
What are the key properties of 3-phenylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
3-phenylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 354.52 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 46766988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).