2-benzylsulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide

C22H22N2OS — CID 133244520

IUPAC2-benzylsulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
SMILESCC(SCc1ccccc1)C(=O)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C22H22N2OS/c1-17(26-16-20-5-3-2-4-6-20)22(25)24-21-9-7-18(8-10-21)15-19-11-13-23-14-12-19/h2-14,17H,15-16H2,1H3,(H,24,25)
InChIKeyLKFYFLRPVYNBEH-UHFFFAOYSA-N
MW362.50 g/mol
LogP4.93
Rot. Bonds7

About 2-benzylsulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide

2-benzylsulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide (PubChem CID 133244520) has the molecular formula C22H22N2OS and a molecular weight of 362.50 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
PubChem CID133244520
Molecular FormulaC22H22N2OS
Molecular Weight362.50 g/mol
Exact Mass362.15
IUPAC Name2-benzylsulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
SMILESCC(SCc1ccccc1)C(=O)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C22H22N2OS/c1-17(26-16-20-5-3-2-4-6-20)22(25)24-21-9-7-18(8-10-21)15-19-11-13-23-14-12-19/h2-14,17H,15-16H2,1H3,(H,24,25)
InChIKeyLKFYFLRPVYNBEH-UHFFFAOYSA-N
XLogP4.93
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(2S)-2-benzylsulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 2647848
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(2R)-2-benzylsulfanyl-N-[4-(1,3,4-oxadiazol-2-yl)phenyl]propanamide
CID 94810682
(2S)-2-benzylsulfanyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
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(2S)-2-benzylsulfanyl-N-(3-chlorophenyl)propanamide
CID 846629
(2S)-2-benzylsulfanyl-N-(3-bromophenyl)propanamide
CID 1095209
(2S)-2-benzylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
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(2S)-2-benzylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide?
The IUPAC name of 2-benzylsulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide (CID 133244520) is 2-benzylsulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide?
The canonical SMILES for 2-benzylsulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide is CC(SCc1ccccc1)C(=O)Nc1ccc(Cc2ccncc2)cc1.
What is the InChIKey of 2-benzylsulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide?
The InChIKey is LKFYFLRPVYNBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2OS/c1-17(26-16-20-5-3-2-4-6-20)22(25)24-21-9-7-18(8-10-21)15-19-11-13-23-14-12-19/h2-14,17H,15-16H2,1H3,(H,24,25).
What are the key properties of 2-benzylsulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide?
2-benzylsulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide has a molecular weight of 362.50 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-[4-(pyridin-4-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 133244520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).