[(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]-[(1R)-2,2,2-trifluoro-1-phenylethyl]carbamic acid

C15H15F3N2O2S — CID 67401010

IUPAC[(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]-[(1R)-2,2,2-trifluoro-1-phenylethyl]carbamic acid
SMILESCc1ncc([C@H](C)N(C(=O)O)[C@H](c2ccccc2)C(F)(F)F)s1
InChIInChI=1S/C15H15F3N2O2S/c1-9(12-8-19-10(2)23-12)20(14(21)22)13(15(16,17)18)11-6-4-3-5-7-11/h3-9,13H,1-2H3,(H,21,22)/t9-,13+/m0/s1
InChIKeyNXBRPZNNTVBQDJ-TVQRCGJNSA-N
MW344.36 g/mol
LogP4.80
Rot. Bonds4

About [(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]-[(1R)-2,2,2-trifluoro-1-phenylethyl]carbamic acid

[(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]-[(1R)-2,2,2-trifluoro-1-phenylethyl]carbamic acid (PubChem CID 67401010) has the molecular formula C15H15F3N2O2S and a molecular weight of 344.36 g/mol. Its IUPAC name is [(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]-[(1R)-2,2,2-trifluoro-1-phenylethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]-[(1R)-2,2,2-trifluoro-1-phenylethyl]carbamic acid
PubChem CID67401010
Molecular FormulaC15H15F3N2O2S
Molecular Weight344.36 g/mol
Exact Mass344.08
IUPAC Name[(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]-[(1R)-2,2,2-trifluoro-1-phenylethyl]carbamic acid
SMILESCc1ncc([C@H](C)N(C(=O)O)[C@H](c2ccccc2)C(F)(F)F)s1
InChIInChI=1S/C15H15F3N2O2S/c1-9(12-8-19-10(2)23-12)20(14(21)22)13(15(16,17)18)11-6-4-3-5-7-11/h3-9,13H,1-2H3,(H,21,22)/t9-,13+/m0/s1
InChIKeyNXBRPZNNTVBQDJ-TVQRCGJNSA-N
XLogP4.80
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 56669187
N-methyl-N-(1,3-thiazol-5-ylmethyl)-1-[2-(trifluoromethyl)phenyl]methanamine
CID 134793893
1-Cyclopentyl-1-[(2,5-difluorophenyl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]urea
CID 126788519
5-[3-(4-fluorophenyl)-4,5-dihydro-3H-pyrazol-4-yl]-2-(trifluoromethyl)-1,3-thiazole
CID 54354814
[1-[[2-(2-Fluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylcarbamic acid
CID 66989317
[1-[[2-(2,6-Difluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]methylcarbamic acid
CID 66989418
[1-[[2-(2,6-Difluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-methylcarbamic acid
CID 66989419
[(1R)-1-phenylethyl]-[(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl]carbamic acid
CID 67401009
[(1R)-1-phenylethyl]-[(1R)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl]carbamic acid
CID 67402002
[(1R)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]-[(1R)-2,2,2-trifluoro-1-phenylethyl]carbamic acid
CID 67402003
[(1R)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl] N-[(1R)-1-phenylethyl]carbamate
CID 67423078
[1-[1-[[2-(2-Fluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid
CID 67426470

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]-[(1R)-2,2,2-trifluoro-1-phenylethyl]carbamic acid?
The IUPAC name of [(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]-[(1R)-2,2,2-trifluoro-1-phenylethyl]carbamic acid (CID 67401010) is [(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]-[(1R)-2,2,2-trifluoro-1-phenylethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]-[(1R)-2,2,2-trifluoro-1-phenylethyl]carbamic acid?
The canonical SMILES for [(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]-[(1R)-2,2,2-trifluoro-1-phenylethyl]carbamic acid is Cc1ncc([C@H](C)N(C(=O)O)[C@H](c2ccccc2)C(F)(F)F)s1.
What is the InChIKey of [(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]-[(1R)-2,2,2-trifluoro-1-phenylethyl]carbamic acid?
The InChIKey is NXBRPZNNTVBQDJ-TVQRCGJNSA-N. The full InChI is InChI=1S/C15H15F3N2O2S/c1-9(12-8-19-10(2)23-12)20(14(21)22)13(15(16,17)18)11-6-4-3-5-7-11/h3-9,13H,1-2H3,(H,21,22)/t9-,13+/m0/s1.
What are the key properties of [(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]-[(1R)-2,2,2-trifluoro-1-phenylethyl]carbamic acid?
[(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]-[(1R)-2,2,2-trifluoro-1-phenylethyl]carbamic acid has a molecular weight of 344.36 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]-[(1R)-2,2,2-trifluoro-1-phenylethyl]carbamic acid is sourced from PubChem (CID 67401010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).