tert-butyl (3S)-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate

C21H24F4N4O3S — CID 146366265

IUPACtert-butyl (3S)-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NC(=O)Nc2csc(-c3ccc(C(F)(F)F)c(F)c3)n2)C1
InChIInChI=1S/C21H24F4N4O3S/c1-20(2,3)32-19(31)29-8-4-5-13(10-29)26-18(30)28-16-11-33-17(27-16)12-6-7-14(15(22)9-12)21(23,24)25/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H2,26,28,30)/t13-/m0/s1
InChIKeyODDBTYSAWDRNRH-ZDUSSCGKSA-N
MW488.51 g/mol
LogP5.49
Rot. Bonds3

About tert-butyl (3S)-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate (PubChem CID 146366265) has the molecular formula C21H24F4N4O3S and a molecular weight of 488.51 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate
PubChem CID146366265
Molecular FormulaC21H24F4N4O3S
Molecular Weight488.51 g/mol
Exact Mass488.15
IUPAC Nametert-butyl (3S)-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NC(=O)Nc2csc(-c3ccc(C(F)(F)F)c(F)c3)n2)C1
InChIInChI=1S/C21H24F4N4O3S/c1-20(2,3)32-19(31)29-8-4-5-13(10-29)26-18(30)28-16-11-33-17(27-16)12-6-7-14(15(22)9-12)21(23,24)25/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H2,26,28,30)/t13-/m0/s1
InChIKeyODDBTYSAWDRNRH-ZDUSSCGKSA-N
XLogP5.49
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

Ethyl 4-(2-((2-oxo-2-((4-(p-tolyl)thiazol-2-yl)amino)ethyl)thio)acetyl)piperazine-1-carboxylate
CID 4583474
1-Propan-2-yl-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]urea
CID 2726962
methyl N-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamate
CID 2726963
4-methyl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxamide
CID 21747541
Tert-butyl 2-((2-(3-(3-fluorobenzyl)ureido)thiazol-4-yl)methylamino)ethylcarbamate
CID 58055091
tert-butyl (2S)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate
CID 58563848
tert-butyl (2S)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate
CID 58564078
tert-butyl (2S)-2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate
CID 58564090
Tert-butyl 4-[2-(4-fluorophenyl)-1,3-thiazole-4-carboximidoyl]-2-methyl-3-methyliminopiperazine-1-carboxylate
CID 68229288
Tert-butyl 4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 68776217
Tert-butyl 4-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 68777432
Tert-butyl 4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 68778488

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate (CID 146366265) is tert-butyl (3S)-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](NC(=O)Nc2csc(-c3ccc(C(F)(F)F)c(F)c3)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate?
The InChIKey is ODDBTYSAWDRNRH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24F4N4O3S/c1-20(2,3)32-19(31)29-8-4-5-13(10-29)26-18(30)28-16-11-33-17(27-16)12-6-7-14(15(22)9-12)21(23,24)25/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H2,26,28,30)/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate has a molecular weight of 488.51 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 146366265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).