(2S)-N-[4-(cyanomethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide

C20H21N3O2S — CID 9260795

IUPAC(2S)-N-[4-(cyanomethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)CS[C@@H](C)C(=O)Nc2ccc(CC#N)cc2)cc1
InChIInChI=1S/C20H21N3O2S/c1-14-3-7-17(8-4-14)22-19(24)13-26-15(2)20(25)23-18-9-5-16(6-10-18)11-12-21/h3-10,15H,11,13H2,1-2H3,(H,22,24)(H,23,25)/t15-/m0/s1
InChIKeyJHQFZMRMWHNNLD-HNNXBMFYSA-N
MW367.47 g/mol
LogP3.76
Rot. Bonds7

About (2S)-N-[4-(cyanomethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide

(2S)-N-[4-(cyanomethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide (PubChem CID 9260795) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is (2S)-N-[4-(cyanomethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-(cyanomethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
PubChem CID9260795
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name(2S)-N-[4-(cyanomethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)CS[C@@H](C)C(=O)Nc2ccc(CC#N)cc2)cc1
InChIInChI=1S/C20H21N3O2S/c1-14-3-7-17(8-4-14)22-19(24)13-26-15(2)20(25)23-18-9-5-16(6-10-18)11-12-21/h3-10,15H,11,13H2,1-2H3,(H,22,24)(H,23,25)/t15-/m0/s1
InChIKeyJHQFZMRMWHNNLD-HNNXBMFYSA-N
XLogP3.76
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[4-(cyanomethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 951509
N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4535489
N-(3,5-difluorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 134061510
N-[4-(cyanomethyl)phenyl]-2-(4-hydroxybutan-2-ylsulfanyl)acetamide
CID 65417940
(2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-naphthalen-2-ylpropanamide
CID 8762275
2-[(2R)-1-(2,2-dimethylhydrazinyl)-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9180108
N-(2,4-dimethylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4257901
N-(2,6-diethylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4257905
2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 47102669
N-butan-2-yl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 43005633
2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119350440
N-[1-(4-cyanophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 55582894

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(cyanomethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of (2S)-N-[4-(cyanomethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide (CID 9260795) is (2S)-N-[4-(cyanomethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[4-(cyanomethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-[4-(cyanomethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide is Cc1ccc(NC(=O)CS[C@@H](C)C(=O)Nc2ccc(CC#N)cc2)cc1.
What is the InChIKey of (2S)-N-[4-(cyanomethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The InChIKey is JHQFZMRMWHNNLD-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-14-3-7-17(8-4-14)22-19(24)13-26-15(2)20(25)23-18-9-5-16(6-10-18)11-12-21/h3-10,15H,11,13H2,1-2H3,(H,22,24)(H,23,25)/t15-/m0/s1.
What are the key properties of (2S)-N-[4-(cyanomethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
(2S)-N-[4-(cyanomethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide has a molecular weight of 367.47 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(cyanomethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 9260795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).