3-[[benzyl(methyl)carbamoyl]amino]-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide

C21H26FN3O2S — CID 56504949

IUPAC3-[[benzyl(methyl)carbamoyl]amino]-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide
SMILESCN(Cc1ccccc1)C(=O)NCCC(=O)NCCCSc1ccc(F)cc1
InChIInChI=1S/C21H26FN3O2S/c1-25(16-17-6-3-2-4-7-17)21(27)24-14-12-20(26)23-13-5-15-28-19-10-8-18(22)9-11-19/h2-4,6-11H,5,12-16H2,1H3,(H,23,26)(H,24,27)
InChIKeyPHFKJVPTFIKUNC-UHFFFAOYSA-N
MW403.52 g/mol
LogP3.66
Rot. Bonds10

About 3-[[benzyl(methyl)carbamoyl]amino]-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide

3-[[benzyl(methyl)carbamoyl]amino]-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide (PubChem CID 56504949) has the molecular formula C21H26FN3O2S and a molecular weight of 403.52 g/mol. Its IUPAC name is 3-[[benzyl(methyl)carbamoyl]amino]-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide.

Molecular Properties

Compound Name3-[[benzyl(methyl)carbamoyl]amino]-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide
PubChem CID56504949
Molecular FormulaC21H26FN3O2S
Molecular Weight403.52 g/mol
Exact Mass403.17
IUPAC Name3-[[benzyl(methyl)carbamoyl]amino]-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide
SMILESCN(Cc1ccccc1)C(=O)NCCC(=O)NCCCSc1ccc(F)cc1
InChIInChI=1S/C21H26FN3O2S/c1-25(16-17-6-3-2-4-7-17)21(27)24-14-12-20(26)23-13-5-15-28-19-10-8-18(22)9-11-19/h2-4,6-11H,5,12-16H2,1H3,(H,23,26)(H,24,27)
InChIKeyPHFKJVPTFIKUNC-UHFFFAOYSA-N
XLogP3.66
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 112760111
1-benzyl-3-[4-(4-fluorophenoxy)butyl]-1-methylurea
CID 33403769
N-[3-[[benzyl(methyl)carbamoyl]amino]propyl]-4-fluorobenzamide
CID 56787694
4-[[benzyl(methyl)carbamoyl]amino]butanoic acid
CID 28511357
N-[2-(4-aminophenyl)ethyl]-3-[[benzyl(methyl)carbamoyl]amino]propanamide
CID 119548569
N-(2-amino-2-phenylethyl)-3-[[benzyl(methyl)carbamoyl]amino]propanamide
CID 119528512
1-benzyl-3-(3-methoxypropyl)-1-methylurea
CID 108988118
3-[[benzyl(methyl)carbamoyl]amino]-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119446987
5-[[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]methyl]thiophene-2-carboxylic acid
CID 122110662
N-[(4-fluorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46233831
N-[3-(4-fluorophenyl)sulfanylpropyl]-4-thiophen-2-ylbutanamide
CID 112793501
N-[3-(4-fluorophenyl)sulfanylpropyl]-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 26635601

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(methyl)carbamoyl]amino]-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide?
The IUPAC name of 3-[[benzyl(methyl)carbamoyl]amino]-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide (CID 56504949) is 3-[[benzyl(methyl)carbamoyl]amino]-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide.
What is the SMILES notation for 3-[[benzyl(methyl)carbamoyl]amino]-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide?
The canonical SMILES for 3-[[benzyl(methyl)carbamoyl]amino]-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide is CN(Cc1ccccc1)C(=O)NCCC(=O)NCCCSc1ccc(F)cc1.
What is the InChIKey of 3-[[benzyl(methyl)carbamoyl]amino]-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide?
The InChIKey is PHFKJVPTFIKUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2S/c1-25(16-17-6-3-2-4-7-17)21(27)24-14-12-20(26)23-13-5-15-28-19-10-8-18(22)9-11-19/h2-4,6-11H,5,12-16H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 3-[[benzyl(methyl)carbamoyl]amino]-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide?
3-[[benzyl(methyl)carbamoyl]amino]-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide has a molecular weight of 403.52 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(methyl)carbamoyl]amino]-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide is sourced from PubChem (CID 56504949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).