tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;hydrochloride

C25H33BrClN3O2S — CID 157458713

IUPACtert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;hydrochloride
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)cc1.Cc1ncsc1-c1ccc([C@H](C)N)cc1.Cl
InChIInChI=1S/C13H18BrNO2.C12H14N2S.ClH/c1-9(10-5-7-11(14)8-6-10)15-12(16)17-13(2,3)4;1-8(13)10-3-5-11(6-4-10)12-9(2)14-7-15-12;/h5-9H,1-4H3,(H,15,16);3-8H,13H2,1-2H3;1H/t9-;8-;/m00./s1
InChIKeyQLCURWVVDGANNU-BFLLFUATSA-N
MW554.98 g/mol
LogP7.59
Rot. Bonds4

About tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;hydrochloride

tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;hydrochloride (PubChem CID 157458713) has the molecular formula C25H33BrClN3O2S and a molecular weight of 554.98 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;hydrochloride
PubChem CID157458713
Molecular FormulaC25H33BrClN3O2S
Molecular Weight554.98 g/mol
Exact Mass553.12
IUPAC Nametert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;hydrochloride
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)cc1.Cc1ncsc1-c1ccc([C@H](C)N)cc1.Cl
InChIInChI=1S/C13H18BrNO2.C12H14N2S.ClH/c1-9(10-5-7-11(14)8-6-10)15-12(16)17-13(2,3)4;1-8(13)10-3-5-11(6-4-10)12-9(2)14-7-15-12;/h5-9H,1-4H3,(H,15,16);3-8H,13H2,1-2H3;1H/t9-;8-;/m00./s1
InChIKeyQLCURWVVDGANNU-BFLLFUATSA-N
XLogP7.59
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.98
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]carbamate
CID 168896471
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
tert-butyl N-[(1R)-2-(3,3-dimethylbutoxy)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamate
CID 176629165
[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamic acid
CID 174167362
methyl (2R)-2-amino-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]acetate
CID 168909958
tert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]carbamate
CID 171104855
tert-butyl N-[2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]carbamate
CID 139530923
[(3R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl] methanesulfonate
CID 176629212
(1S)-N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;hydrochloride
CID 156873324
tert-butyl 2-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoate
CID 81358939
(2R)-2-amino-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethane-1,1-diol
CID 178069167

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;hydrochloride?
The IUPAC name of tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;hydrochloride (CID 157458713) is tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;hydrochloride.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;hydrochloride?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;hydrochloride is C[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)cc1.Cc1ncsc1-c1ccc([C@H](C)N)cc1.Cl.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;hydrochloride?
The InChIKey is QLCURWVVDGANNU-BFLLFUATSA-N. The full InChI is InChI=1S/C13H18BrNO2.C12H14N2S.ClH/c1-9(10-5-7-11(14)8-6-10)15-12(16)17-13(2,3)4;1-8(13)10-3-5-11(6-4-10)12-9(2)14-7-15-12;/h5-9H,1-4H3,(H,15,16);3-8H,13H2,1-2H3;1H/t9-;8-;/m00./s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;hydrochloride?
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;hydrochloride has a molecular weight of 554.98 g/mol, XLogP of 7.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;hydrochloride is sourced from PubChem (CID 157458713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).