N-(3-amino-4-methylphenyl)-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide;2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxylic acid

C30H37F3N6O5S — CID 162622566

IUPACN-(3-amino-4-methylphenyl)-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide;2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cc(N3CCC(O)CC3)cc(C(F)(F)F)c2)cc1N.O=C(O)c1cnc(NCCN2CCOCC2)s1
InChIInChI=1S/C20H22F3N3O2.C10H15N3O3S/c1-12-2-3-15(11-18(12)24)25-19(28)13-8-14(20(21,22)23)10-16(9-13)26-6-4-17(27)5-7-26;14-9(15)8-7-12-10(17-8)11-1-2-13-3-5-16-6-4-13/h2-3,8-11,17,27H,4-7,24H2,1H3,(H,25,28);7H,1-6H2,(H,11,12)(H,14,15)
InChIKeyXBLJRIQFRVIBRR-UHFFFAOYSA-N
MW650.72 g/mol
LogP4.39
Rot. Bonds8

About N-(3-amino-4-methylphenyl)-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide;2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxylic acid

N-(3-amino-4-methylphenyl)-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide;2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxylic acid (PubChem CID 162622566) has the molecular formula C30H37F3N6O5S and a molecular weight of 650.72 g/mol. Its IUPAC name is N-(3-amino-4-methylphenyl)-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide;2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound NameN-(3-amino-4-methylphenyl)-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide;2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxylic acid
PubChem CID162622566
Molecular FormulaC30H37F3N6O5S
Molecular Weight650.72 g/mol
Exact Mass650.25
IUPAC NameN-(3-amino-4-methylphenyl)-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide;2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cc(N3CCC(O)CC3)cc(C(F)(F)F)c2)cc1N.O=C(O)c1cnc(NCCN2CCOCC2)s1
InChIInChI=1S/C20H22F3N3O2.C10H15N3O3S/c1-12-2-3-15(11-18(12)24)25-19(28)13-8-14(20(21,22)23)10-16(9-13)26-6-4-17(27)5-7-26;14-9(15)8-7-12-10(17-8)11-1-2-13-3-5-16-6-4-13/h2-3,8-11,17,27H,4-7,24H2,1H3,(H,25,28);7H,1-6H2,(H,11,12)(H,14,15)
InChIKeyXBLJRIQFRVIBRR-UHFFFAOYSA-N
XLogP4.39
TPSA153.28 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.72
LogP ≤ 54.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(cyclopropylamino)-1,3-thiazole-5-carboxylic acid
CID 162621949
3-amino-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid
CID 162621508
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)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxylic acid
CID 162621585
N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;2-anilino-1,3-thiazole-5-carboxylic acid
CID 162621852
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-(4-hydroxypiperidin-1-yl)-N-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 166658116
N-(4-morpholin-4-ylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 2565226
3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 88919264
3-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide
CID 90408857
N-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 113010875
tert-butyl 4-[3-[[4-methyl-3-[[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 91433748

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylphenyl)-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide;2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 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) is N-(3-amino-4-methylphenyl)-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide;2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for N-(3-amino-4-methylphenyl)-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide;2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for N-(3-amino-4-methylphenyl)-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide;2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxylic acid is Cc1ccc(NC(=O)c2cc(N3CCC(O)CC3)cc(C(F)(F)F)c2)cc1N.O=C(O)c1cnc(NCCN2CCOCC2)s1.
What is the InChIKey of N-(3-amino-4-methylphenyl)-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide;2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxylic acid?
The InChIKey is XBLJRIQFRVIBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2.C10H15N3O3S/c1-12-2-3-15(11-18(12)24)25-19(28)13-8-14(20(21,22)23)10-16(9-13)26-6-4-17(27)5-7-26;14-9(15)8-7-12-10(17-8)11-1-2-13-3-5-16-6-4-13/h2-3,8-11,17,27H,4-7,24H2,1H3,(H,25,28);7H,1-6H2,(H,11,12)(H,14,15).
What are the key properties of N-(3-amino-4-methylphenyl)-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide;2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxylic acid?
N-(3-amino-4-methylphenyl)-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide;2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxylic acid has a molecular weight of 650.72 g/mol, XLogP of 4.39, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methylphenyl)-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide;2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 162622566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).