2-methyl-N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]butanamide

C21H26N2O2S — CID 55749581

IUPAC2-methyl-N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]butanamide
SMILESCCC(C)C(=O)Nc1cccc(CNC(=O)CSc2ccc(C)cc2)c1
InChIInChI=1S/C21H26N2O2S/c1-4-16(3)21(25)23-18-7-5-6-17(12-18)13-22-20(24)14-26-19-10-8-15(2)9-11-19/h5-12,16H,4,13-14H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyOEGQSRRGKUJKCQ-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.39
Rot. Bonds8

About 2-methyl-N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]butanamide

2-methyl-N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]butanamide (PubChem CID 55749581) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-methyl-N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]butanamide.

Molecular Properties

Compound Name2-methyl-N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]butanamide
PubChem CID55749581
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name2-methyl-N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]butanamide
SMILESCCC(C)C(=O)Nc1cccc(CNC(=O)CSc2ccc(C)cc2)c1
InChIInChI=1S/C21H26N2O2S/c1-4-16(3)21(25)23-18-7-5-6-17(12-18)13-22-20(24)14-26-19-10-8-15(2)9-11-19/h5-12,16H,4,13-14H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyOEGQSRRGKUJKCQ-UHFFFAOYSA-N
XLogP4.39
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-methyl-N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]butanamide 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

2-methyl-N-[3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]methyl]phenyl]butanamide
CID 55749580
4-fluoro-N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]benzamide
CID 55893772
2-methyl-N-[4-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]propanamide
CID 51332839
N-[[3-(2-methylbutanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide
CID 78882027
2-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-methylsulfanylbenzamide
CID 55749295
N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride
CID 119285748
N-[3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride
CID 119716873
N-[3-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 46568360
3,5-dichloro-N-[[3-(2-methylbutanoylamino)phenyl]methyl]benzamide
CID 55749646
4-amino-N-[[3-(2-methylbutanoylamino)phenyl]methyl]benzamide
CID 119716862
2-methyl-N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]butanamide
CID 111125482
3-chloro-N-[2-[[3-(2-methylbutanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide
CID 55868514

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]butanamide?
The IUPAC name of 2-methyl-N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]butanamide (CID 55749581) is 2-methyl-N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]butanamide.
What is the SMILES notation for 2-methyl-N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]butanamide?
The canonical SMILES for 2-methyl-N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]butanamide is CCC(C)C(=O)Nc1cccc(CNC(=O)CSc2ccc(C)cc2)c1.
What is the InChIKey of 2-methyl-N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]butanamide?
The InChIKey is OEGQSRRGKUJKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-4-16(3)21(25)23-18-7-5-6-17(12-18)13-22-20(24)14-26-19-10-8-15(2)9-11-19/h5-12,16H,4,13-14H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of 2-methyl-N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]butanamide?
2-methyl-N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]butanamide has a molecular weight of 370.52 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]butanamide is sourced from PubChem (CID 55749581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).