N-cyclopropyl-2-[4-[2-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetamide

C21H25N3O3S — CID 55893449

IUPACN-cyclopropyl-2-[4-[2-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetamide
SMILESO=C(CSCc1cccnc1)NCCc1ccc(OCC(=O)NC2CC2)cc1
InChIInChI=1S/C21H25N3O3S/c25-20(24-18-5-6-18)13-27-19-7-3-16(4-8-19)9-11-23-21(26)15-28-14-17-2-1-10-22-12-17/h1-4,7-8,10,12,18H,5-6,9,11,13-15H2,(H,23,26)(H,24,25)
InChIKeyJMYNBMILADULKD-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.33
Rot. Bonds11

About N-cyclopropyl-2-[4-[2-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetamide

N-cyclopropyl-2-[4-[2-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetamide (PubChem CID 55893449) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[2-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[2-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetamide
PubChem CID55893449
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-cyclopropyl-2-[4-[2-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetamide
SMILESO=C(CSCc1cccnc1)NCCc1ccc(OCC(=O)NC2CC2)cc1
InChIInChI=1S/C21H25N3O3S/c25-20(24-18-5-6-18)13-27-19-7-3-16(4-8-19)9-11-23-21(26)15-28-14-17-2-1-10-22-12-17/h1-4,7-8,10,12,18H,5-6,9,11,13-15H2,(H,23,26)(H,24,25)
InChIKeyJMYNBMILADULKD-UHFFFAOYSA-N
XLogP2.33
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-cyclopropyl-2-[4-[2-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetamide with MolForge

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Related Compounds

N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-2-(methylamino)acetamide
CID 119741723
4-amino-N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]butanamide
CID 119299396
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-(3-fluorophenyl)propanamide
CID 60537612
1-amino-N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]cyclopropane-1-carboxamide;hydrochloride
CID 119741706
(2R)-2-amino-N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]propanamide
CID 119299388
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-(phenylcarbamoylamino)propanamide
CID 55893945
N-[2-(4-fluorophenyl)ethyl]-2-pyridin-3-yloxyacetamide
CID 110487949
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111006653
2-[4-[2-[[amino-(2-phenylethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111075226
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]propanamide
CID 55947486
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-(difluoromethoxy)benzamide
CID 55893056
N-cyclopropyl-2-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenoxy]acetamide
CID 111219727

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[2-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetamide?
The IUPAC name of N-cyclopropyl-2-[4-[2-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetamide (CID 55893449) is N-cyclopropyl-2-[4-[2-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[4-[2-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetamide?
The canonical SMILES for N-cyclopropyl-2-[4-[2-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetamide is O=C(CSCc1cccnc1)NCCc1ccc(OCC(=O)NC2CC2)cc1.
What is the InChIKey of N-cyclopropyl-2-[4-[2-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetamide?
The InChIKey is JMYNBMILADULKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c25-20(24-18-5-6-18)13-27-19-7-3-16(4-8-19)9-11-23-21(26)15-28-14-17-2-1-10-22-12-17/h1-4,7-8,10,12,18H,5-6,9,11,13-15H2,(H,23,26)(H,24,25).
What are the key properties of N-cyclopropyl-2-[4-[2-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetamide?
N-cyclopropyl-2-[4-[2-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetamide has a molecular weight of 399.52 g/mol, XLogP of 2.33, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-[2-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]ethyl]phenoxy]acetamide is sourced from PubChem (CID 55893449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).