benzyl N-[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate

C20H16ClF3N4O3S — CID 86334583

IUPACbenzyl N-[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OCc1ccccc1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C20H16ClF3N4O3S/c1-11(27-19(30)31-10-12-5-3-2-4-6-12)18-26-9-15(32-18)17(29)28-16-7-13(20(22,23)24)14(21)8-25-16/h2-9,11H,10H2,1H3,(H,27,30)(H,25,28,29)/t11-/m1/s1
InChIKeyRLCCNUBXDPUULR-LLVKDONJSA-N
MW484.89 g/mol
LogP5.45
Rot. Bonds6

About benzyl N-[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate

benzyl N-[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate (PubChem CID 86334583) has the molecular formula C20H16ClF3N4O3S and a molecular weight of 484.89 g/mol. Its IUPAC name is benzyl N-[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
PubChem CID86334583
Molecular FormulaC20H16ClF3N4O3S
Molecular Weight484.89 g/mol
Exact Mass484.06
IUPAC Namebenzyl N-[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OCc1ccccc1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C20H16ClF3N4O3S/c1-11(27-19(30)31-10-12-5-3-2-4-6-12)18-26-9-15(32-18)17(29)28-16-7-13(20(22,23)24)14(21)8-25-16/h2-9,11H,10H2,1H3,(H,27,30)(H,25,28,29)/t11-/m1/s1
InChIKeyRLCCNUBXDPUULR-LLVKDONJSA-N
XLogP5.45
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.89
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Benzyl 4-(6-((5-((2-chloro-6-methylphenyl)carbamoyl)thiazol-2-yl)amino)-2-methylpyrimidin-4-yl)-piperazine-1-carboxylate (3h)
CID 126961586
2-(N-benzhydryl-C-methylcarbonimidoyl)-N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide
CID 141706886
benzyl N-[3-[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyridin-2-yl]-methylamino]cyclobutyl]carbamate
CID 15949910
Benzyl (1-(5-((5-chloro-4-(trifluoromethyl)pyridin-2-yl)carbamoyl)thiazol-2-yl)ethyl)carbamate
CID 57537797
benzyl N-[1-[5-[[3-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 57537825
benzyl N-[2-[5-[[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl]-1,3-thiazol-2-yl]propan-2-yl]carbamate
CID 57538083
benzyl N-[1-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 57538114
benzyl N-[[5-[[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl]-1,3-thiazol-2-yl]methyl]carbamate
CID 57538258
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(2-pyridin-4-yl-2H-pyrrole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 70871823
N-[(6-chloro-3-pyridinyl)methyl]-2-[4-[(4-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 89509419
benzyl N-[3-[[3-chloro-5-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]-methylamino]cyclobutyl]carbamate
CID 91191270
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(2-methyl-1-pyridin-2-yl-2H-pyridine-5-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 91313937

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate (CID 86334583) is benzyl N-[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate is C[C@@H](NC(=O)OCc1ccccc1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.
What is the InChIKey of benzyl N-[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?
The InChIKey is RLCCNUBXDPUULR-LLVKDONJSA-N. The full InChI is InChI=1S/C20H16ClF3N4O3S/c1-11(27-19(30)31-10-12-5-3-2-4-6-12)18-26-9-15(32-18)17(29)28-16-7-13(20(22,23)24)14(21)8-25-16/h2-9,11H,10H2,1H3,(H,27,30)(H,25,28,29)/t11-/m1/s1.
What are the key properties of benzyl N-[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?
benzyl N-[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate has a molecular weight of 484.89 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 86334583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).