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

C21H27N3O2S — CID 9304932

IUPAC(2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)CS[C@@H](C)C(=O)NCc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C21H27N3O2S/c1-15-5-9-18(10-6-15)23-20(25)14-27-16(2)21(26)22-13-17-7-11-19(12-8-17)24(3)4/h5-12,16H,13-14H2,1-4H3,(H,22,26)(H,23,25)/t16-/m0/s1
InChIKeyHCZAIOFZYSWROK-INIZCTEOSA-N
MW385.53 g/mol
LogP3.44
Rot. Bonds8

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

(2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide (PubChem CID 9304932) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is (2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
PubChem CID9304932
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name(2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)CS[C@@H](C)C(=O)NCc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C21H27N3O2S/c1-15-5-9-18(10-6-15)23-20(25)14-27-16(2)21(26)22-13-17-7-11-19(12-8-17)24(3)4/h5-12,16H,13-14H2,1-4H3,(H,22,26)(H,23,25)/t16-/m0/s1
InChIKeyHCZAIOFZYSWROK-INIZCTEOSA-N
XLogP3.44
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-1-(2,2-dimethylhydrazinyl)-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9180108
(2S)-N-[2-(dimethylamino)-2-oxoethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 9480955
(2R)-N-[[4-(dimethylamino)phenyl]methyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 9305174
2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119350440
(2R)-N-[(4-chlorophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 8008968
(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 9301686
N-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]benzamide
CID 55587298
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-(2-methylphenyl)ethyl]propanamide
CID 55361033
(2S)-N-[(2,4-dichlorophenyl)methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 9218135
(2S)-N-[4-(cyanomethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 9260795
N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4535489
N'-[4-(dimethylamino)phenyl]-N-(4-methylphenyl)propanediamide
CID 108953119

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of (2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide (CID 9304932) is (2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide is Cc1ccc(NC(=O)CS[C@@H](C)C(=O)NCc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of (2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The InChIKey is HCZAIOFZYSWROK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-15-5-9-18(10-6-15)23-20(25)14-27-16(2)21(26)22-13-17-7-11-19(12-8-17)24(3)4/h5-12,16H,13-14H2,1-4H3,(H,22,26)(H,23,25)/t16-/m0/s1.
What are the key properties of (2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
(2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide has a molecular weight of 385.53 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 9304932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).