3-(4-methoxyphenyl)sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide

C21H23N3O2S — CID 34502515

IUPAC3-(4-methoxyphenyl)sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide
SMILESCOc1ccc(SCCC(=O)NCCc2ccc(-n3cccn3)cc2)cc1
InChIInChI=1S/C21H23N3O2S/c1-26-19-7-9-20(10-8-19)27-16-12-21(25)22-14-11-17-3-5-18(6-4-17)24-15-2-13-23-24/h2-10,13,15H,11-12,14,16H2,1H3,(H,22,25)
InChIKeyCEECXYDRUNVJKT-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.72
Rot. Bonds9

About 3-(4-methoxyphenyl)sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide

3-(4-methoxyphenyl)sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide (PubChem CID 34502515) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide
PubChem CID34502515
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name3-(4-methoxyphenyl)sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide
SMILESCOc1ccc(SCCC(=O)NCCc2ccc(-n3cccn3)cc2)cc1
InChIInChI=1S/C21H23N3O2S/c1-26-19-7-9-20(10-8-19)27-16-12-21(25)22-14-11-17-3-5-18(6-4-17)24-15-2-13-23-24/h2-10,13,15H,11-12,14,16H2,1H3,(H,22,25)
InChIKeyCEECXYDRUNVJKT-UHFFFAOYSA-N
XLogP3.72
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide?
The IUPAC name of 3-(4-methoxyphenyl)sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide (CID 34502515) is 3-(4-methoxyphenyl)sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide?
The canonical SMILES for 3-(4-methoxyphenyl)sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide is COc1ccc(SCCC(=O)NCCc2ccc(-n3cccn3)cc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide?
The InChIKey is CEECXYDRUNVJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-26-19-7-9-20(10-8-19)27-16-12-21(25)22-14-11-17-3-5-18(6-4-17)24-15-2-13-23-24/h2-10,13,15H,11-12,14,16H2,1H3,(H,22,25).
What are the key properties of 3-(4-methoxyphenyl)sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide?
3-(4-methoxyphenyl)sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide has a molecular weight of 381.50 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide is sourced from PubChem (CID 34502515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).