N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide

C28H22F3N7O2S — CID 11585035

IUPACN-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)c4cnc(Nc5ccccn5)s4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C28H22F3N7O2S/c1-16-6-7-20(12-22(16)36-26(40)23-13-33-27(41-23)37-24-5-3-4-8-32-24)35-25(39)18-9-19(28(29,30)31)11-21(10-18)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,36,40)(H,32,33,37)
InChIKeyNOKASCWSFCVBQJ-UHFFFAOYSA-N
MW577.59 g/mol
LogP6.61
Rot. Bonds7

About N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide

N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide (PubChem CID 11585035) has the molecular formula C28H22F3N7O2S and a molecular weight of 577.59 g/mol. Its IUPAC name is N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
PubChem CID11585035
Molecular FormulaC28H22F3N7O2S
Molecular Weight577.59 g/mol
Exact Mass577.15
IUPAC NameN-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)c4cnc(Nc5ccccn5)s4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C28H22F3N7O2S/c1-16-6-7-20(12-22(16)36-26(40)23-13-33-27(41-23)37-24-5-3-4-8-32-24)35-25(39)18-9-19(28(29,30)31)11-21(10-18)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,36,40)(H,32,33,37)
InChIKeyNOKASCWSFCVBQJ-UHFFFAOYSA-N
XLogP6.61
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.59
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-({6-[4-(2-Hydroxyethyl)piperazin-1-Yl]-2-Methylpyrimidin-4-Yl}amino)-N-(3-{[3-(Trifluoromethyl)benzoyl]amino}phenyl)-1,3-Thiazole-5-Carboxamide
CID 118704883
Das-dfgo-II-bodipy
CID 121225820
Das-dfgo-II
CID 11714353
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-1,3-thiazole-5-carboxamide
CID 25190513
N-(3-(5-(2-(4-(2-(dimethylamino)ethyl)phenylamino)pyrimidin-4-yl)imidazo[2,1-b]thiazol-6-yl)phenyl)-2,6-difluorobenzamide
CID 46865992
N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-3-ylcarbamoylamino)-1,3-benzothiazole-6-carboxamide
CID 25153943
2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 25153946
3-(difluoromethylsulfanyl)-N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 25233238
N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyrazin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 44453717
2-[(4-methylpyridin-2-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 44453739
N-(3-(5-(2-(phenylamino)pyrimidin-4-yl)imidazo[2,1-b]thiazol-6-yl)phenyl)benzamide
CID 46886311
CID 49838489
CID 49838489

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide (CID 11585035) is N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide is Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)c4cnc(Nc5ccccn5)s4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide?
The InChIKey is NOKASCWSFCVBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O2S/c1-16-6-7-20(12-22(16)36-26(40)23-13-33-27(41-23)37-24-5-3-4-8-32-24)35-25(39)18-9-19(28(29,30)31)11-21(10-18)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,36,40)(H,32,33,37).
What are the key properties of N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide?
N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide has a molecular weight of 577.59 g/mol, XLogP of 6.61, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 11585035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).