N-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]benzamide

C21H25N3O3S — CID 55587298

IUPACN-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]benzamide
SMILESCNC(=O)c1cccc(CNC(=O)C(C)SCC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C21H25N3O3S/c1-14-7-9-18(10-8-14)24-19(25)13-28-15(2)20(26)23-12-16-5-4-6-17(11-16)21(27)22-3/h4-11,15H,12-13H2,1-3H3,(H,22,27)(H,23,26)(H,24,25)
InChIKeySQGVIQUZEGQJNW-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.73
Rot. Bonds8

About N-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]benzamide

N-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]benzamide (PubChem CID 55587298) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]benzamide
PubChem CID55587298
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]benzamide
SMILESCNC(=O)c1cccc(CNC(=O)C(C)SCC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C21H25N3O3S/c1-14-7-9-18(10-8-14)24-19(25)13-28-15(2)20(26)23-12-16-5-4-6-17(11-16)21(27)22-3/h4-11,15H,12-13H2,1-3H3,(H,22,27)(H,23,26)(H,24,25)
InChIKeySQGVIQUZEGQJNW-UHFFFAOYSA-N
XLogP2.73
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 9304932
3-[[(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]benzamide
CID 26700100
2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119350440
(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 9301686
(2S)-N-[(2,4-dichlorophenyl)methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 9218135
N-(2,6-diethylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4257905
(2S)-N-[2-(dimethylamino)-2-oxoethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 9480955
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[(3-methylphenyl)methyl]acetamide
CID 34165656
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 55597478
(2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-naphthalen-2-ylpropanamide
CID 8762275
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

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]benzamide?
The IUPAC name of N-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]benzamide (CID 55587298) is N-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]benzamide.
What is the SMILES notation for N-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]benzamide?
The canonical SMILES for N-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]benzamide is CNC(=O)c1cccc(CNC(=O)C(C)SCC(=O)Nc2ccc(C)cc2)c1.
What is the InChIKey of N-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]benzamide?
The InChIKey is SQGVIQUZEGQJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-14-7-9-18(10-8-14)24-19(25)13-28-15(2)20(26)23-12-16-5-4-6-17(11-16)21(27)22-3/h4-11,15H,12-13H2,1-3H3,(H,22,27)(H,23,26)(H,24,25).
What are the key properties of N-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]benzamide?
N-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]benzamide has a molecular weight of 399.52 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]benzamide is sourced from PubChem (CID 55587298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).