2-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-methylsulfanylbenzamide

C21H26N2O2S — CID 55749295

IUPAC2-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-methylsulfanylbenzamide
SMILESCCC(C)C(=O)Nc1cccc(CNC(=O)c2cc(SC)ccc2C)c1
InChIInChI=1S/C21H26N2O2S/c1-5-14(2)20(24)23-17-8-6-7-16(11-17)13-22-21(25)19-12-18(26-4)10-9-15(19)3/h6-12,14H,5,13H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyWJXWUIBRRSUTLJ-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.63
Rot. Bonds7

About 2-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-methylsulfanylbenzamide

2-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-methylsulfanylbenzamide (PubChem CID 55749295) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-methylsulfanylbenzamide.

Molecular Properties

Compound Name2-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-methylsulfanylbenzamide
PubChem CID55749295
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name2-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-methylsulfanylbenzamide
SMILESCCC(C)C(=O)Nc1cccc(CNC(=O)c2cc(SC)ccc2C)c1
InChIInChI=1S/C21H26N2O2S/c1-5-14(2)20(24)23-17-8-6-7-16(11-17)13-22-21(25)19-12-18(26-4)10-9-15(19)3/h6-12,14H,5,13H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyWJXWUIBRRSUTLJ-UHFFFAOYSA-N
XLogP4.63
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(2-methylbutanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide
CID 78882027
2-methyl-N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]butanamide
CID 55749581
4-amino-N-[[3-(2-methylbutanoylamino)phenyl]methyl]benzamide
CID 119716862
3,5-dichloro-N-[[3-(2-methylbutanoylamino)phenyl]methyl]benzamide
CID 55749646
N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride
CID 119285748
6-[[3-(2-methylbutanoylamino)phenyl]methylcarbamoyl]pyridine-2-carboxylic acid
CID 119181695
N-[[3-(2-methylbutanoylamino)phenyl]methyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 55868770
2-ethyl-N-[[3-(2-ethylbutanoylamino)phenyl]methyl]butanamide
CID 52845726
2-methyl-5-methylsulfanyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 55971149
2-methyl-N-[3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]methyl]phenyl]butanamide
CID 55749580
N-[(3-acetamidophenyl)methyl]-5-(ethylsulfamoyl)-2-methylbenzamide
CID 39573261
tert-butyl N-methyl-N-[[3-[(2-methyl-5-methylsulfanylbenzoyl)amino]phenyl]methyl]carbamate
CID 55645999

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-methylsulfanylbenzamide?
The IUPAC name of 2-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-methylsulfanylbenzamide (CID 55749295) is 2-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-methylsulfanylbenzamide.
What is the SMILES notation for 2-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-methylsulfanylbenzamide?
The canonical SMILES for 2-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-methylsulfanylbenzamide is CCC(C)C(=O)Nc1cccc(CNC(=O)c2cc(SC)ccc2C)c1.
What is the InChIKey of 2-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-methylsulfanylbenzamide?
The InChIKey is WJXWUIBRRSUTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-5-14(2)20(24)23-17-8-6-7-16(11-17)13-22-21(25)19-12-18(26-4)10-9-15(19)3/h6-12,14H,5,13H2,1-4H3,(H,22,25)(H,23,24).
What are the key properties of 2-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-methylsulfanylbenzamide?
2-methyl-N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-methylsulfanylbenzamide has a molecular weight of 370.52 g/mol, XLogP of 4.63, 7 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-methylbutanoylamino)phenyl]methyl]-5-methylsulfanylbenzamide is sourced from PubChem (CID 55749295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).