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

C15H15F3N2O2S — CID 140568623

IUPAC[(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl] N-[(1R)-1-phenylethyl]carbamate
SMILESCc1ncc([C@@H](OC(=O)N[C@H](C)c2ccccc2)C(F)(F)F)s1
InChIInChI=1S/C15H15F3N2O2S/c1-9(11-6-4-3-5-7-11)20-14(21)22-13(15(16,17)18)12-8-19-10(2)23-12/h3-9,13H,1-2H3,(H,20,21)/t9-,13-/m1/s1
InChIKeyJQMSRASWHWDMRG-NOZJJQNGSA-N
MW344.36 g/mol
LogP4.54
Rot. Bonds4

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

[(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl] N-[(1R)-1-phenylethyl]carbamate (PubChem CID 140568623) has the molecular formula C15H15F3N2O2S and a molecular weight of 344.36 g/mol. Its IUPAC name is [(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl] N-[(1R)-1-phenylethyl]carbamate.

Molecular Properties

Compound Name[(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl] N-[(1R)-1-phenylethyl]carbamate
PubChem CID140568623
Molecular FormulaC15H15F3N2O2S
Molecular Weight344.36 g/mol
Exact Mass344.08
IUPAC Name[(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl] N-[(1R)-1-phenylethyl]carbamate
SMILESCc1ncc([C@@H](OC(=O)N[C@H](C)c2ccccc2)C(F)(F)F)s1
InChIInChI=1S/C15H15F3N2O2S/c1-9(11-6-4-3-5-7-11)20-14(21)22-13(15(16,17)18)12-8-19-10(2)23-12/h3-9,13H,1-2H3,(H,20,21)/t9-,13-/m1/s1
InChIKeyJQMSRASWHWDMRG-NOZJJQNGSA-N
XLogP4.54
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-thiazol-5-ylmethyl N-(4-methylphenyl)carbamate
CID 1488981
5-Thiazolemethanol, 2-methyl-, phenylcarbamate (ester), monohydrochloride
CID 3042846
Tert-butyl 4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 56669187
5-Thiazolylmethyl N-((1R,4R)-4-amino-5-phenyl-1-(phenylmethyl)pentyl)carbamate
CID 59721242
Thiazol-5-ylmethyl (4-((1-(2,2,2-trifluoroethyl)piperidin-4-yl)methyl)phenyl)carbamate
CID 171824695
Carbamic acid, N-((1R,4R)-4-amino-5-phenyl-1-(phenylmethyl)pentyl)-, 5-thiazolylmethyl ester, hydrochloride
CID 71503322
(2-methyl-1,3-thiazol-5-yl)methyl N-phenylcarbamate
CID 3042847
(4-Amino-l-benzyl-5phenyl-pentyl)-carbamic acid thiazol-5-ylmethyl ester
CID 19968662
5-(4-Fluorophenyl)-4-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 22262029
CID 58450319
CID 58450319
[(1R)-1-phenylethyl]-[(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl]carbamic acid
CID 67401009
[(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]-[(1R)-2,2,2-trifluoro-1-phenylethyl]carbamic acid
CID 67401010

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl] N-[(1R)-1-phenylethyl]carbamate?
The IUPAC name of [(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl] N-[(1R)-1-phenylethyl]carbamate (CID 140568623) is [(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl] N-[(1R)-1-phenylethyl]carbamate.
What is the SMILES notation for [(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl] N-[(1R)-1-phenylethyl]carbamate?
The canonical SMILES for [(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl] N-[(1R)-1-phenylethyl]carbamate is Cc1ncc([C@@H](OC(=O)N[C@H](C)c2ccccc2)C(F)(F)F)s1.
What is the InChIKey of [(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl] N-[(1R)-1-phenylethyl]carbamate?
The InChIKey is JQMSRASWHWDMRG-NOZJJQNGSA-N. The full InChI is InChI=1S/C15H15F3N2O2S/c1-9(11-6-4-3-5-7-11)20-14(21)22-13(15(16,17)18)12-8-19-10(2)23-12/h3-9,13H,1-2H3,(H,20,21)/t9-,13-/m1/s1.
What are the key properties of [(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl] N-[(1R)-1-phenylethyl]carbamate?
[(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl] N-[(1R)-1-phenylethyl]carbamate has a molecular weight of 344.36 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl] N-[(1R)-1-phenylethyl]carbamate is sourced from PubChem (CID 140568623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).