N-[1-[[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C23H26N4O2S — CID 167797494

IUPACN-[1-[[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)Nc1cc(-c2ccccc2C)nn1C
InChIInChI=1S/C23H26N4O2S/c1-16-9-7-8-12-18(16)20-15-21(27(2)26-20)25-23(29)19(13-14-30-3)24-22(28)17-10-5-4-6-11-17/h4-12,15,19H,13-14H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyLJHWFADPZMSLJY-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.89
Rot. Bonds8

About N-[1-[[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

N-[1-[[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 167797494) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[1-[[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID167797494
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC NameN-[1-[[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)Nc1cc(-c2ccccc2C)nn1C
InChIInChI=1S/C23H26N4O2S/c1-16-9-7-8-12-18(16)20-15-21(27(2)26-20)25-23(29)19(13-14-30-3)24-22(28)17-10-5-4-6-11-17/h4-12,15,19H,13-14H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyLJHWFADPZMSLJY-UHFFFAOYSA-N
XLogP3.89
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-[[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide with MolForge

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Related Compounds

N-[(2R)-1-(3-fluoro-4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9216131
N-[(2R)-1-(4-fluoro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 8865768
N-[(2R)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 34872704
[3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl]carbamic acid
CID 139370758
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
4-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]benzoic acid
CID 139371490
N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55334670
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119496086
1-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]pyrrole-3-carboxamide
CID 155036794
N-[(2S)-1-[2-(3,4-dimethylphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7304186
4-amino-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139371137
N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide
CID 7971393

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[1-[[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 167797494) is N-[1-[[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[1-[[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[1-[[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1)C(=O)Nc1cc(-c2ccccc2C)nn1C.
What is the InChIKey of N-[1-[[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is LJHWFADPZMSLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-16-9-7-8-12-18(16)20-15-21(27(2)26-20)25-23(29)19(13-14-30-3)24-22(28)17-10-5-4-6-11-17/h4-12,15,19H,13-14H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of N-[1-[[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
N-[1-[[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 422.55 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 167797494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).