N-methyl-4-[[2-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide

C26H19F3N6O3S — CID 171392073

IUPACN-methyl-4-[[2-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)sc3c2)ccn1
InChIInChI=1S/C26H19F3N6O3S/c1-14-12-35(13-32-14)17-8-15(7-16(9-17)26(27,28)29)23(36)34-25-33-20-4-3-18(11-22(20)39-25)38-19-5-6-31-21(10-19)24(37)30-2/h3-13H,1-2H3,(H,30,37)(H,33,34,36)
InChIKeyKZLRHZHBDZJQQE-UHFFFAOYSA-N
MW552.54 g/mol
LogP5.61
Rot. Bonds6

About N-methyl-4-[[2-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide

N-methyl-4-[[2-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide (PubChem CID 171392073) has the molecular formula C26H19F3N6O3S and a molecular weight of 552.54 g/mol. Its IUPAC name is N-methyl-4-[[2-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[[2-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
PubChem CID171392073
Molecular FormulaC26H19F3N6O3S
Molecular Weight552.54 g/mol
Exact Mass552.12
IUPAC NameN-methyl-4-[[2-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)sc3c2)ccn1
InChIInChI=1S/C26H19F3N6O3S/c1-14-12-35(13-32-14)17-8-15(7-16(9-17)26(27,28)29)23(36)34-25-33-20-4-3-18(11-22(20)39-25)38-19-5-6-31-21(10-19)24(37)30-2/h3-13H,1-2H3,(H,30,37)(H,33,34,36)
InChIKeyKZLRHZHBDZJQQE-UHFFFAOYSA-N
XLogP5.61
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.54
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 127046492
4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 10433842
N-methyl-4-[[2-[[3-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 175678406
4-[5-[[3,5-bis(trifluoromethyl)benzoyl]amino]naphthalen-2-yl]oxy-N-methylpyridine-2-carboxamide
CID 59813634
N-hydroxy-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 122698167
N-methyl-4-[[2-(2-piperidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 142736780
4-[[2-[(2-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 87421368
N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 11236465
N-methyl-4-[2-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxypyridine-2-carboxamide
CID 155816359
N-methyl-4-[[2-[[2-(trifluoromethoxy)phenyl]methyl]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 159896599
N-methyl-4-[[2-(4-methylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide
CID 22040960
4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 138743676

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[2-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide?
The IUPAC name of N-methyl-4-[[2-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide (CID 171392073) is N-methyl-4-[[2-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[[2-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-4-[[2-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3nc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)sc3c2)ccn1.
What is the InChIKey of N-methyl-4-[[2-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide?
The InChIKey is KZLRHZHBDZJQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O3S/c1-14-12-35(13-32-14)17-8-15(7-16(9-17)26(27,28)29)23(36)34-25-33-20-4-3-18(11-22(20)39-25)38-19-5-6-31-21(10-19)24(37)30-2/h3-13H,1-2H3,(H,30,37)(H,33,34,36).
What are the key properties of N-methyl-4-[[2-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide?
N-methyl-4-[[2-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide has a molecular weight of 552.54 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[2-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide is sourced from PubChem (CID 171392073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).