N-[4-[2-(dimethylamino)-5-(trifluoromethoxy)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide;3-methylpyridine-4-carboxylic acid

C26H24F3N5O4S — CID 161378190

IUPACN-[4-[2-(dimethylamino)-5-(trifluoromethoxy)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide;3-methylpyridine-4-carboxylic acid
SMILESCc1cnccc1C(=O)O.Cc1nnsc1C(=O)Nc1ccc(-c2cc(OC(F)(F)F)ccc2N(C)C)cc1
InChIInChI=1S/C19H17F3N4O2S.C7H7NO2/c1-11-17(29-25-24-11)18(27)23-13-6-4-12(5-7-13)15-10-14(28-19(20,21)22)8-9-16(15)26(2)3;1-5-4-8-3-2-6(5)7(9)10/h4-10H,1-3H3,(H,23,27);2-4H,1H3,(H,9,10)
InChIKeyVRIYWSDUGPNUTF-UHFFFAOYSA-N
MW559.57 g/mol
LogP5.82
Rot. Bonds6

About N-[4-[2-(dimethylamino)-5-(trifluoromethoxy)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide;3-methylpyridine-4-carboxylic acid

N-[4-[2-(dimethylamino)-5-(trifluoromethoxy)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide;3-methylpyridine-4-carboxylic acid (PubChem CID 161378190) has the molecular formula C26H24F3N5O4S and a molecular weight of 559.57 g/mol. Its IUPAC name is N-[4-[2-(dimethylamino)-5-(trifluoromethoxy)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide;3-methylpyridine-4-carboxylic acid.

Molecular Properties

Compound NameN-[4-[2-(dimethylamino)-5-(trifluoromethoxy)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide;3-methylpyridine-4-carboxylic acid
PubChem CID161378190
Molecular FormulaC26H24F3N5O4S
Molecular Weight559.57 g/mol
Exact Mass559.15
IUPAC NameN-[4-[2-(dimethylamino)-5-(trifluoromethoxy)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide;3-methylpyridine-4-carboxylic acid
SMILESCc1cnccc1C(=O)O.Cc1nnsc1C(=O)Nc1ccc(-c2cc(OC(F)(F)F)ccc2N(C)C)cc1
InChIInChI=1S/C19H17F3N4O2S.C7H7NO2/c1-11-17(29-25-24-11)18(27)23-13-6-4-12(5-7-13)15-10-14(28-19(20,21)22)8-9-16(15)26(2)3;1-5-4-8-3-2-6(5)7(9)10/h4-10H,1-3H3,(H,23,27);2-4H,1H3,(H,9,10)
InChIKeyVRIYWSDUGPNUTF-UHFFFAOYSA-N
XLogP5.82
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.57
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[4-(dimethylamino)-3-[4-[(3-methylpyridine-4-carbonyl)amino]phenyl]phenoxy]propanoic acid
CID 11750484
N-[4-(2,5-dimethylphenyl)phenyl]-3-methylpyridine-4-carboxamide;N-[4-(2-methoxy-5-methylphenyl)phenyl]-3-methylpyridine-4-carboxamide;4-methylthiadiazole-5-carboxylic acid
CID 160525731
2-fluoro-5-[(4-methylthiadiazole-5-carbonyl)amino]benzoic acid
CID 54926713
methyl 2-[4-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 24951963
N-(3-hydroxy-4-methylphenyl)-4-methylthiadiazole-5-carboxamide
CID 64792721
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 7576779
N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 54596541
N-(3,4-dichlorophenyl)-4-methylthiadiazole-5-carboxamide
CID 7293435
N-(2,1,3-benzothiadiazol-5-yl)-4-methylthiadiazole-5-carboxamide
CID 20897506
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-4-methylthiadiazole-5-carboxamide
CID 63333768
3-methyl-N-[4-(2-methyl-5-methylperoxythiophen-3-yl)phenyl]pyridine-4-carboxamide
CID 143518217
4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide
CID 17013766

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(dimethylamino)-5-(trifluoromethoxy)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide;3-methylpyridine-4-carboxylic acid?
The IUPAC name of N-[4-[2-(dimethylamino)-5-(trifluoromethoxy)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide;3-methylpyridine-4-carboxylic acid (CID 161378190) is N-[4-[2-(dimethylamino)-5-(trifluoromethoxy)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide;3-methylpyridine-4-carboxylic acid.
What is the SMILES notation for N-[4-[2-(dimethylamino)-5-(trifluoromethoxy)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide;3-methylpyridine-4-carboxylic acid?
The canonical SMILES for N-[4-[2-(dimethylamino)-5-(trifluoromethoxy)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide;3-methylpyridine-4-carboxylic acid is Cc1cnccc1C(=O)O.Cc1nnsc1C(=O)Nc1ccc(-c2cc(OC(F)(F)F)ccc2N(C)C)cc1.
What is the InChIKey of N-[4-[2-(dimethylamino)-5-(trifluoromethoxy)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide;3-methylpyridine-4-carboxylic acid?
The InChIKey is VRIYWSDUGPNUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2S.C7H7NO2/c1-11-17(29-25-24-11)18(27)23-13-6-4-12(5-7-13)15-10-14(28-19(20,21)22)8-9-16(15)26(2)3;1-5-4-8-3-2-6(5)7(9)10/h4-10H,1-3H3,(H,23,27);2-4H,1H3,(H,9,10).
What are the key properties of N-[4-[2-(dimethylamino)-5-(trifluoromethoxy)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide;3-methylpyridine-4-carboxylic acid?
N-[4-[2-(dimethylamino)-5-(trifluoromethoxy)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide;3-methylpyridine-4-carboxylic acid has a molecular weight of 559.57 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(dimethylamino)-5-(trifluoromethoxy)phenyl]phenyl]-4-methylthiadiazole-5-carboxamide;3-methylpyridine-4-carboxylic acid is sourced from PubChem (CID 161378190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).