N-[1-(4-cyanophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide

C21H23N3O2S — CID 55582894

IUPACN-[1-(4-cyanophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)CSC(C)C(=O)NC(C)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H23N3O2S/c1-14-4-10-19(11-5-14)24-20(25)13-27-16(3)21(26)23-15(2)18-8-6-17(12-22)7-9-18/h4-11,15-16H,13H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyRFUAXNKMGXPSME-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.80
Rot. Bonds7

About N-[1-(4-cyanophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide

N-[1-(4-cyanophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide (PubChem CID 55582894) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[1-(4-cyanophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[1-(4-cyanophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
PubChem CID55582894
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-[1-(4-cyanophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)CSC(C)C(=O)NC(C)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H23N3O2S/c1-14-4-10-19(11-5-14)24-20(25)13-27-16(3)21(26)23-15(2)18-8-6-17(12-22)7-9-18/h4-11,15-16H,13H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyRFUAXNKMGXPSME-UHFFFAOYSA-N
XLogP3.80
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[1-(4-methylphenyl)propyl]propanamide
CID 112766070
N-butan-2-yl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 43005633
(2S)-N-[4-(cyanomethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 9260795
N-(1,1-diphenylpropan-2-yl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 55589113
2-(4-cyanophenyl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 62403132
N-(1-methoxypropan-2-yl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 42988892
(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 9301686
2-[(2S,3R)-3-hydroxybutan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 96537329
N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4535489
2-[(2R)-1-(2,2-dimethylhydrazinyl)-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9180108
2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 47102669
2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119350440

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyanophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of N-[1-(4-cyanophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide (CID 55582894) is N-[1-(4-cyanophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for N-[1-(4-cyanophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for N-[1-(4-cyanophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide is Cc1ccc(NC(=O)CSC(C)C(=O)NC(C)c2ccc(C#N)cc2)cc1.
What is the InChIKey of N-[1-(4-cyanophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The InChIKey is RFUAXNKMGXPSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-14-4-10-19(11-5-14)24-20(25)13-27-16(3)21(26)23-15(2)18-8-6-17(12-22)7-9-18/h4-11,15-16H,13H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of N-[1-(4-cyanophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
N-[1-(4-cyanophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide has a molecular weight of 381.50 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyanophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 55582894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).