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

C22H28N2OS — CID 55778351

IUPAC2-benzylsulfanyl-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide
SMILESCC(SCc1ccccc1)C(=O)Nc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C22H28N2OS/c1-18(26-17-19-9-4-2-5-10-19)22(25)23-21-12-8-11-20(15-21)16-24-13-6-3-7-14-24/h2,4-5,8-12,15,18H,3,6-7,13-14,16-17H2,1H3,(H,23,25)
InChIKeyJPDKCFNOMGINAH-UHFFFAOYSA-N
MW368.55 g/mol
LogP4.93
Rot. Bonds7

About 2-benzylsulfanyl-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide

2-benzylsulfanyl-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide (PubChem CID 55778351) has the molecular formula C22H28N2OS and a molecular weight of 368.55 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide
PubChem CID55778351
Molecular FormulaC22H28N2OS
Molecular Weight368.55 g/mol
Exact Mass368.19
IUPAC Name2-benzylsulfanyl-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide
SMILESCC(SCc1ccccc1)C(=O)Nc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C22H28N2OS/c1-18(26-17-19-9-4-2-5-10-19)22(25)23-21-12-8-11-20(15-21)16-24-13-6-3-7-14-24/h2,4-5,8-12,15,18H,3,6-7,13-14,16-17H2,1H3,(H,23,25)
InChIKeyJPDKCFNOMGINAH-UHFFFAOYSA-N
XLogP4.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(3-acetamidophenyl)-2-benzylsulfanylpropanamide
CID 7389232
(2S)-2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)propanamide
CID 95288755
(2S)-2-benzylsulfanyl-N-(3-chlorophenyl)propanamide
CID 846629
(2S)-2-benzylsulfanyl-N-(3-bromophenyl)propanamide
CID 1095209
(2S)-2-benzylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100500248
(2S,3S)-2-amino-3-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pentanamide
CID 61178548
2-(2-methoxyphenoxy)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 131930532
2-benzylsulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]propanamide
CID 55777652
(2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide
CID 2271946
2-(2-oxopiperidin-1-yl)-2-phenyl-N-[3-(piperidin-1-ylmethyl)phenyl]acetamide
CID 56513814
2-fluoro-N-[3-methyl-1-oxo-1-[3-(piperidin-1-ylmethyl)anilino]butan-2-yl]benzamide
CID 55654631
(2S)-2-benzylsulfanyl-N-(4-bromo-3-methylphenyl)propanamide
CID 1257680

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide?
The IUPAC name of 2-benzylsulfanyl-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide (CID 55778351) is 2-benzylsulfanyl-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide?
The canonical SMILES for 2-benzylsulfanyl-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide is CC(SCc1ccccc1)C(=O)Nc1cccc(CN2CCCCC2)c1.
What is the InChIKey of 2-benzylsulfanyl-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide?
The InChIKey is JPDKCFNOMGINAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2OS/c1-18(26-17-19-9-4-2-5-10-19)22(25)23-21-12-8-11-20(15-21)16-24-13-6-3-7-14-24/h2,4-5,8-12,15,18H,3,6-7,13-14,16-17H2,1H3,(H,23,25).
What are the key properties of 2-benzylsulfanyl-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide?
2-benzylsulfanyl-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide has a molecular weight of 368.55 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 55778351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).