N-[(4-cyanophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propylpropanamide

C22H24FN3O2S — CID 55592510

IUPACN-[(4-cyanophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propylpropanamide
SMILESCCCN(Cc1ccc(C#N)cc1)C(=O)C(C)SCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H24FN3O2S/c1-3-12-26(14-18-6-4-17(13-24)5-7-18)22(28)16(2)29-15-21(27)25-20-10-8-19(23)9-11-20/h4-11,16H,3,12,14-15H2,1-2H3,(H,25,27)
InChIKeyDEYBUJLLLDMJKU-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.20
Rot. Bonds9

About N-[(4-cyanophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propylpropanamide

N-[(4-cyanophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propylpropanamide (PubChem CID 55592510) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propylpropanamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propylpropanamide
PubChem CID55592510
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC NameN-[(4-cyanophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propylpropanamide
SMILESCCCN(Cc1ccc(C#N)cc1)C(=O)C(C)SCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H24FN3O2S/c1-3-12-26(14-18-6-4-17(13-24)5-7-18)22(28)16(2)29-15-21(27)25-20-10-8-19(23)9-11-20/h4-11,16H,3,12,14-15H2,1-2H3,(H,25,27)
InChIKeyDEYBUJLLLDMJKU-UHFFFAOYSA-N
XLogP4.20
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4-cyanophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-cyanophenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 18207158
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N,N-bis(2-methylpropyl)propanamide
CID 78861206
N-benzyl-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propan-2-ylpropanamide
CID 55501499
(2S,3S)-2-amino-N-[(4-cyanophenyl)methyl]-3-methyl-N-propylpentanamide
CID 61163539
(2S)-2-amino-N-[(4-cyanophenyl)methyl]-N-propylhexanamide
CID 107144457
2-amino-N-[(4-cyanophenyl)methyl]-N-propylpentanamide
CID 60944200
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55787973
N-(3-aminopropyl)-N-benzyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride
CID 120648225
N'-butyl-N-(4-cyanophenyl)-N'-propyloxamide
CID 108519413
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-piperidin-4-ylpropanamide;hydrochloride
CID 119443855
4-benzamido-N-[(4-cyanophenyl)methyl]-N-propylbenzamide
CID 55593914
N-[(4-cyanophenyl)methyl]-3-oxo-N-propylbutanamide
CID 54876667

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propylpropanamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propylpropanamide (CID 55592510) is N-[(4-cyanophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propylpropanamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propylpropanamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propylpropanamide is CCCN(Cc1ccc(C#N)cc1)C(=O)C(C)SCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propylpropanamide?
The InChIKey is DEYBUJLLLDMJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c1-3-12-26(14-18-6-4-17(13-24)5-7-18)22(28)16(2)29-15-21(27)25-20-10-8-19(23)9-11-20/h4-11,16H,3,12,14-15H2,1-2H3,(H,25,27).
What are the key properties of N-[(4-cyanophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propylpropanamide?
N-[(4-cyanophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propylpropanamide has a molecular weight of 413.52 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propylpropanamide is sourced from PubChem (CID 55592510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).