tert-butyl-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]carbamic acid

C23H28F3N3O3S — CID 141375809

IUPACtert-butyl-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]carbamic acid
SMILESCc1nc(C(=O)N2CCC[C@@H](C(F)(F)F)[C@H]2CN(C(=O)O)C(C)(C)C)c(-c2ccccc2)s1
InChIInChI=1S/C23H28F3N3O3S/c1-14-27-18(19(33-14)15-9-6-5-7-10-15)20(30)28-12-8-11-16(23(24,25)26)17(28)13-29(21(31)32)22(2,3)4/h5-7,9-10,16-17H,8,11-13H2,1-4H3,(H,31,32)/t16-,17-/m1/s1
InChIKeyTWBZIHSDUPCTOO-IAGOWNOFSA-N
MW483.56 g/mol
LogP5.68
Rot. Bonds4

About tert-butyl-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]carbamic acid

tert-butyl-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]carbamic acid (PubChem CID 141375809) has the molecular formula C23H28F3N3O3S and a molecular weight of 483.56 g/mol. Its IUPAC name is tert-butyl-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]carbamic acid
PubChem CID141375809
Molecular FormulaC23H28F3N3O3S
Molecular Weight483.56 g/mol
Exact Mass483.18
IUPAC Nametert-butyl-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]carbamic acid
SMILESCc1nc(C(=O)N2CCC[C@@H](C(F)(F)F)[C@H]2CN(C(=O)O)C(C)(C)C)c(-c2ccccc2)s1
InChIInChI=1S/C23H28F3N3O3S/c1-14-27-18(19(33-14)15-9-6-5-7-10-15)20(30)28-12-8-11-16(23(24,25)26)17(28)13-29(21(31)32)22(2,3)4/h5-7,9-10,16-17H,8,11-13H2,1-4H3,(H,31,32)/t16-,17-/m1/s1
InChIKeyTWBZIHSDUPCTOO-IAGOWNOFSA-N
XLogP5.68
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 131737123
2-[[(3R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione
CID 129025703
[2-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 118126987
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(4-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]methanone
CID 67157873
[(2S)-2-[(5-fluoroimidazo[1,2-c]pyrimidin-2-yl)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 67283624
[(2S)-2-[(8-fluoro-3-methylimidazo[1,2-c]pyrimidin-2-yl)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 67283569
[(2S)-2-[(5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 25164341
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 130341763
2,2,2-trifluoro-1-[3-[2-(4-fluorophenoxy)ethyl]-4-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone
CID 10229819
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(quinoxalin-2-ylamino)methyl]piperidin-1-yl]methanone
CID 10276421
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 118426768
N-cyclopentyl-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 110647439

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]carbamic acid (CID 141375809) is tert-butyl-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]carbamic acid is Cc1nc(C(=O)N2CCC[C@@H](C(F)(F)F)[C@H]2CN(C(=O)O)C(C)(C)C)c(-c2ccccc2)s1.
What is the InChIKey of tert-butyl-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]carbamic acid?
The InChIKey is TWBZIHSDUPCTOO-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H28F3N3O3S/c1-14-27-18(19(33-14)15-9-6-5-7-10-15)20(30)28-12-8-11-16(23(24,25)26)17(28)13-29(21(31)32)22(2,3)4/h5-7,9-10,16-17H,8,11-13H2,1-4H3,(H,31,32)/t16-,17-/m1/s1.
What are the key properties of tert-butyl-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]carbamic acid?
tert-butyl-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]carbamic acid has a molecular weight of 483.56 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]carbamic acid is sourced from PubChem (CID 141375809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).