N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide

C29H27F3N6O3S — CID 11556172

IUPACN-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cnc(Nc2ccc(CN3CCOCC3)cn2)s1
InChIInChI=1S/C29H27F3N6O3S/c1-18-5-7-22(35-26(39)20-3-2-4-21(13-20)29(30,31)32)14-23(18)36-27(40)24-16-34-28(42-24)37-25-8-6-19(15-33-25)17-38-9-11-41-12-10-38/h2-8,13-16H,9-12,17H2,1H3,(H,35,39)(H,36,40)(H,33,34,37)
InChIKeyLGCYAOITDUSFQM-UHFFFAOYSA-N
MW596.64 g/mol
LogP5.95
Rot. Bonds8

About N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide

N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 11556172) has the molecular formula C29H27F3N6O3S and a molecular weight of 596.64 g/mol. Its IUPAC name is N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
PubChem CID11556172
Molecular FormulaC29H27F3N6O3S
Molecular Weight596.64 g/mol
Exact Mass596.18
IUPAC NameN-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cnc(Nc2ccc(CN3CCOCC3)cn2)s1
InChIInChI=1S/C29H27F3N6O3S/c1-18-5-7-22(35-26(39)20-3-2-4-21(13-20)29(30,31)32)14-23(18)36-27(40)24-16-34-28(42-24)37-25-8-6-19(15-33-25)17-38-9-11-41-12-10-38/h2-8,13-16H,9-12,17H2,1H3,(H,35,39)(H,36,40)(H,33,34,37)
InChIKeyLGCYAOITDUSFQM-UHFFFAOYSA-N
XLogP5.95
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Masitinib
CID 10074640
N-(2-Aminoethyl)-5-(2-{[4-(Morpholin-4-Yl)pyridin-2-Yl]amino}-1,3-Thiazol-5-Yl)pyridine-3-Carboxamide
CID 15980109
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
2-(pyridin-2-ylamino)-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide
CID 21911293
N-(2,6-dimethylphenyl)-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
CID 21911586
N-[2-(methylamino)ethyl]-5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
CID 15980347
3-Amino-1-[5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]propan-1-one
CID 70683114
N-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-yl)-4-(6-((2-methoxyethyl)(methyl)amino)pyrimidin-4-ylamino)benzamide
CID 11642429
5-{2-[(4-Morpholin-4-ylpyridin-2-yl)amino]-1,3-thiazol-5-yl}nicotinamide
CID 15979630
N-(2-aminoethyl)-3-[2-[[4-(4,4-difluoropiperidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]benzamide
CID 15980106

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (CID 11556172) is N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cnc(Nc2ccc(CN3CCOCC3)cn2)s1.
What is the InChIKey of N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is LGCYAOITDUSFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O3S/c1-18-5-7-22(35-26(39)20-3-2-4-21(13-20)29(30,31)32)14-23(18)36-27(40)24-16-34-28(42-24)37-25-8-6-19(15-33-25)17-38-9-11-41-12-10-38/h2-8,13-16H,9-12,17H2,1H3,(H,35,39)(H,36,40)(H,33,34,37).
What are the key properties of N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?
N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 596.64 g/mol, XLogP of 5.95, 8 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-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 11556172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).