3-amino-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid

C25H28F3N5O4S — CID 162621508

IUPAC3-amino-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid
SMILESCNc1ncc(C(=O)O)s1.Cc1ccc(C(=O)Nc2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1N
InChIInChI=1S/C20H22F3N3O2.C5H6N2O2S/c1-13-2-3-14(10-18(13)24)19(27)25-16-5-4-15(17(11-16)20(21,22)23)12-26-6-8-28-9-7-26;1-6-5-7-2-3(10-5)4(8)9/h2-5,10-11H,6-9,12,24H2,1H3,(H,25,27);2H,1H3,(H,6,7)(H,8,9)
InChIKeyZVSZTSKQVTVVBP-UHFFFAOYSA-N
MW551.59 g/mol
LogP4.56
Rot. Bonds6

About 3-amino-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid

3-amino-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid (PubChem CID 162621508) has the molecular formula C25H28F3N5O4S and a molecular weight of 551.59 g/mol. Its IUPAC name is 3-amino-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-amino-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid
PubChem CID162621508
Molecular FormulaC25H28F3N5O4S
Molecular Weight551.59 g/mol
Exact Mass551.18
IUPAC Name3-amino-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid
SMILESCNc1ncc(C(=O)O)s1.Cc1ccc(C(=O)Nc2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1N
InChIInChI=1S/C20H22F3N3O2.C5H6N2O2S/c1-13-2-3-14(10-18(13)24)19(27)25-16-5-4-15(17(11-16)20(21,22)23)12-26-6-8-28-9-7-26;1-6-5-7-2-3(10-5)4(8)9/h2-5,10-11H,6-9,12,24H2,1H3,(H,25,27);2H,1H3,(H,6,7)(H,8,9)
InChIKeyZVSZTSKQVTVVBP-UHFFFAOYSA-N
XLogP4.56
TPSA129.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.59
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-4-methylphenyl)-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide;2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxylic acid
CID 162622566
N-cyclopropyl-1-methyl-5-[2-methyl-5-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]imidazole-2-carboxamide
CID 71181299
2-(cyclopropylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-thiazole-5-carboxamide
CID 11671413
3-amino-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid
CID 162622455
3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
CID 24827077
3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylpiperazin-1-yl)propylamino]-1,3-thiazole-5-carboxylic acid
CID 162621744
N-(3-amino-4-methylphenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 141217445
N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;2-anilino-1,3-thiazole-5-carboxylic acid
CID 162621852
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyridazine-4-carboxamide
CID 16746041
3-[2-(5-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 134276706
3-[3-(2-amino-1,3-oxazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 165155774
N-[3-(aminomethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 141408826

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 3-amino-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid (CID 162621508) is 3-amino-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 3-amino-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 3-amino-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid is CNc1ncc(C(=O)O)s1.Cc1ccc(C(=O)Nc2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1N.
What is the InChIKey of 3-amino-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZVSZTSKQVTVVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2.C5H6N2O2S/c1-13-2-3-14(10-18(13)24)19(27)25-16-5-4-15(17(11-16)20(21,22)23)12-26-6-8-28-9-7-26;1-6-5-7-2-3(10-5)4(8)9/h2-5,10-11H,6-9,12,24H2,1H3,(H,25,27);2H,1H3,(H,6,7)(H,8,9).
What are the key properties of 3-amino-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid?
3-amino-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid has a molecular weight of 551.59 g/mol, XLogP of 4.56, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 162621508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).