3-(4-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide

C21H19ClN2OS — CID 36542816

IUPAC3-(4-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
SMILESO=C(CCc1ccc(Cl)cc1)Nc1ccc(SCc2cccnc2)cc1
InChIInChI=1S/C21H19ClN2OS/c22-18-6-3-16(4-7-18)5-12-21(25)24-19-8-10-20(11-9-19)26-15-17-2-1-13-23-14-17/h1-4,6-11,13-14H,5,12,15H2,(H,24,25)
InChIKeyUQTHGNSMMBKEDZ-UHFFFAOYSA-N
MW382.92 g/mol
LogP5.60
Rot. Bonds7

About 3-(4-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide

3-(4-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide (PubChem CID 36542816) has the molecular formula C21H19ClN2OS and a molecular weight of 382.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
PubChem CID36542816
Molecular FormulaC21H19ClN2OS
Molecular Weight382.92 g/mol
Exact Mass382.09
IUPAC Name3-(4-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
SMILESO=C(CCc1ccc(Cl)cc1)Nc1ccc(SCc2cccnc2)cc1
InChIInChI=1S/C21H19ClN2OS/c22-18-6-3-16(4-7-18)5-12-21(25)24-19-8-10-20(11-9-19)26-15-17-2-1-13-23-14-17/h1-4,6-11,13-14H,5,12,15H2,(H,24,25)
InChIKeyUQTHGNSMMBKEDZ-UHFFFAOYSA-N
XLogP5.60
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.92
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide (CID 36542816) is 3-(4-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide is O=C(CCc1ccc(Cl)cc1)Nc1ccc(SCc2cccnc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide?
The InChIKey is UQTHGNSMMBKEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2OS/c22-18-6-3-16(4-7-18)5-12-21(25)24-19-8-10-20(11-9-19)26-15-17-2-1-13-23-14-17/h1-4,6-11,13-14H,5,12,15H2,(H,24,25).
What are the key properties of 3-(4-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide?
3-(4-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide has a molecular weight of 382.92 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide is sourced from PubChem (CID 36542816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).