(1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(4-methoxyphenyl)methyl]-2-phenylethanamine

C25H33BrN2O2SSi — CID 11533875

IUPAC(1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(4-methoxyphenyl)methyl]-2-phenylethanamine
SMILESCOc1ccc(CN[C@@H](c2nc(Br)cs2)[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C25H33BrN2O2SSi/c1-25(2,3)32(5,6)30-23(19-10-8-7-9-11-19)22(24-28-21(26)17-31-24)27-16-18-12-14-20(29-4)15-13-18/h7-15,17,22-23,27H,16H2,1-6H3/t22-,23+/m1/s1
InChIKeyOJRXPKCJWRRSIP-PKTZIBPZSA-N
MW533.61 g/mol
LogP7.51
Rot. Bonds9

About (1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(4-methoxyphenyl)methyl]-2-phenylethanamine

(1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(4-methoxyphenyl)methyl]-2-phenylethanamine (PubChem CID 11533875) has the molecular formula C25H33BrN2O2SSi and a molecular weight of 533.61 g/mol. Its IUPAC name is (1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(4-methoxyphenyl)methyl]-2-phenylethanamine.

Molecular Properties

Compound Name(1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(4-methoxyphenyl)methyl]-2-phenylethanamine
PubChem CID11533875
Molecular FormulaC25H33BrN2O2SSi
Molecular Weight533.61 g/mol
Exact Mass532.12
IUPAC Name(1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(4-methoxyphenyl)methyl]-2-phenylethanamine
SMILESCOc1ccc(CN[C@@H](c2nc(Br)cs2)[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C25H33BrN2O2SSi/c1-25(2,3)32(5,6)30-23(19-10-8-7-9-11-19)22(24-28-21(26)17-31-24)27-16-18-12-14-20(29-4)15-13-18/h7-15,17,22-23,27H,16H2,1-6H3/t22-,23+/m1/s1
InChIKeyOJRXPKCJWRRSIP-PKTZIBPZSA-N
XLogP7.51
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(4-methoxyphenyl)methyl]-2-phenylethanamine?
The IUPAC name of (1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(4-methoxyphenyl)methyl]-2-phenylethanamine (CID 11533875) is (1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(4-methoxyphenyl)methyl]-2-phenylethanamine.
What is the SMILES notation for (1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(4-methoxyphenyl)methyl]-2-phenylethanamine?
The canonical SMILES for (1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(4-methoxyphenyl)methyl]-2-phenylethanamine is COc1ccc(CN[C@@H](c2nc(Br)cs2)[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of (1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(4-methoxyphenyl)methyl]-2-phenylethanamine?
The InChIKey is OJRXPKCJWRRSIP-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H33BrN2O2SSi/c1-25(2,3)32(5,6)30-23(19-10-8-7-9-11-19)22(24-28-21(26)17-31-24)27-16-18-12-14-20(29-4)15-13-18/h7-15,17,22-23,27H,16H2,1-6H3/t22-,23+/m1/s1.
What are the key properties of (1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(4-methoxyphenyl)methyl]-2-phenylethanamine?
(1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(4-methoxyphenyl)methyl]-2-phenylethanamine has a molecular weight of 533.61 g/mol, XLogP of 7.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(4-methoxyphenyl)methyl]-2-phenylethanamine is sourced from PubChem (CID 11533875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).