N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(1-pyridin-4-ylimidazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

C21H15ClF3N7O2S — CID 77453792

IUPACN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(1-pyridin-4-ylimidazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1cn(-c2ccncc2)cn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C21H15ClF3N7O2S/c1-11(30-18(33)15-9-32(10-29-15)12-2-4-26-5-3-12)20-28-8-16(35-20)19(34)31-17-6-13(21(23,24)25)14(22)7-27-17/h2-11H,1H3,(H,30,33)(H,27,31,34)
InChIKeyXUXCYOFDBMCTSR-UHFFFAOYSA-N
MW521.91 g/mol
LogP4.53
Rot. Bonds6

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(1-pyridin-4-ylimidazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(1-pyridin-4-ylimidazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 77453792) has the molecular formula C21H15ClF3N7O2S and a molecular weight of 521.91 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(1-pyridin-4-ylimidazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(1-pyridin-4-ylimidazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID77453792
Molecular FormulaC21H15ClF3N7O2S
Molecular Weight521.91 g/mol
Exact Mass521.06
IUPAC NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(1-pyridin-4-ylimidazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1cn(-c2ccncc2)cn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C21H15ClF3N7O2S/c1-11(30-18(33)15-9-32(10-29-15)12-2-4-26-5-3-12)20-28-8-16(35-20)19(34)31-17-6-13(21(23,24)25)14(22)7-27-17/h2-11H,1H3,(H,30,33)(H,27,31,34)
InChIKeyXUXCYOFDBMCTSR-UHFFFAOYSA-N
XLogP4.53
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.91
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-ethylpyrimidine-4,6-dicarboxamide
CID 76568912
N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[1-(pyrimidine-4-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 139564794
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-formylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 129090581
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(2,3-diethylimidazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 77453797
2-[1-(1-benzothiophene-5-carbonylamino)ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
CID 77453971
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1S)-1-[(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25151251
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[[2-(methylamino)-2-oxoethyl]amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 129211883
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-[(6-cyano-3-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25160918
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-oxopiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25160792
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(6-oxo-5,7-dihydroimidazo[1,2-a]imidazole-3-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 70871825
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-(3-hydroxypyrrolidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 68952275
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2R)-4-oxo-4-(6-pyridin-4-ylpyrimidin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide
CID 160668696

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(1-pyridin-4-ylimidazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(1-pyridin-4-ylimidazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (CID 77453792) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(1-pyridin-4-ylimidazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(1-pyridin-4-ylimidazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(1-pyridin-4-ylimidazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1cn(-c2ccncc2)cn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.
What is the InChIKey of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(1-pyridin-4-ylimidazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is XUXCYOFDBMCTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N7O2S/c1-11(30-18(33)15-9-32(10-29-15)12-2-4-26-5-3-12)20-28-8-16(35-20)19(34)31-17-6-13(21(23,24)25)14(22)7-27-17/h2-11H,1H3,(H,30,33)(H,27,31,34).
What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(1-pyridin-4-ylimidazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(1-pyridin-4-ylimidazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 521.91 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(1-pyridin-4-ylimidazole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 77453792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).