3-methyl-N-[3-methyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide

C22H23N3O2S — CID 112760619

IUPAC3-methyl-N-[3-methyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
SMILESCc1cccc(C(=O)NC(C(=O)Nc2nc(-c3ccccc3)cs2)C(C)C)c1
InChIInChI=1S/C22H23N3O2S/c1-14(2)19(24-20(26)17-11-7-8-15(3)12-17)21(27)25-22-23-18(13-28-22)16-9-5-4-6-10-16/h4-14,19H,1-3H3,(H,24,26)(H,23,25,27)
InChIKeyHOXNFKKKZWFVRI-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.51
Rot. Bonds6

About 3-methyl-N-[3-methyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide

3-methyl-N-[3-methyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide (PubChem CID 112760619) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 3-methyl-N-[3-methyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[3-methyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
PubChem CID112760619
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name3-methyl-N-[3-methyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
SMILESCc1cccc(C(=O)NC(C(=O)Nc2nc(-c3ccccc3)cs2)C(C)C)c1
InChIInChI=1S/C22H23N3O2S/c1-14(2)19(24-20(26)17-11-7-8-15(3)12-17)21(27)25-22-23-18(13-28-22)16-9-5-4-6-10-16/h4-14,19H,1-3H3,(H,24,26)(H,23,25,27)
InChIKeyHOXNFKKKZWFVRI-UHFFFAOYSA-N
XLogP4.51
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2082289
3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 2479098
3-methyl-N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]benzamide
CID 18267450
(2S)-2-(3-methylphenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 2640444
2-methoxy-N-[3-methyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 112760590
N-[(2S)-4-methyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzamide
CID 139386620
3-methyl-N-[3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 51148319
3-methyl-N-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 19712002
N-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 167834726
N-[1-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 56549825
3-methyl-N-[3-methyl-1-oxo-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylamino)butan-2-yl]benzamide
CID 24603971
3-chloro-N-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 5046110

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-methyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide?
The IUPAC name of 3-methyl-N-[3-methyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide (CID 112760619) is 3-methyl-N-[3-methyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[3-methyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide?
The canonical SMILES for 3-methyl-N-[3-methyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide is Cc1cccc(C(=O)NC(C(=O)Nc2nc(-c3ccccc3)cs2)C(C)C)c1.
What is the InChIKey of 3-methyl-N-[3-methyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide?
The InChIKey is HOXNFKKKZWFVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-14(2)19(24-20(26)17-11-7-8-15(3)12-17)21(27)25-22-23-18(13-28-22)16-9-5-4-6-10-16/h4-14,19H,1-3H3,(H,24,26)(H,23,25,27).
What are the key properties of 3-methyl-N-[3-methyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide?
3-methyl-N-[3-methyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide has a molecular weight of 393.51 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-methyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide is sourced from PubChem (CID 112760619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).