4-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline

C16H21BrN2S — CID 107571706

IUPAC4-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline
SMILESCc1cc(NCc2cnc(C(C)(C)C)s2)cc(C)c1Br
InChIInChI=1S/C16H21BrN2S/c1-10-6-12(7-11(2)14(10)17)18-8-13-9-19-15(20-13)16(3,4)5/h6-7,9,18H,8H2,1-5H3
InChIKeyADAPPIPWHGIJPJ-UHFFFAOYSA-N
MW353.33 g/mol
LogP5.43
Rot. Bonds3

About 4-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline

4-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline (PubChem CID 107571706) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is 4-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline.

Molecular Properties

Compound Name4-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline
PubChem CID107571706
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC Name4-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline
SMILESCc1cc(NCc2cnc(C(C)(C)C)s2)cc(C)c1Br
InChIInChI=1S/C16H21BrN2S/c1-10-6-12(7-11(2)14(10)17)18-8-13-9-19-15(20-13)16(3,4)5/h6-7,9,18H,8H2,1-5H3
InChIKeyADAPPIPWHGIJPJ-UHFFFAOYSA-N
XLogP5.43
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.33
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline?
The IUPAC name of 4-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline (CID 107571706) is 4-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline.
What is the SMILES notation for 4-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline?
The canonical SMILES for 4-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline is Cc1cc(NCc2cnc(C(C)(C)C)s2)cc(C)c1Br.
What is the InChIKey of 4-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline?
The InChIKey is ADAPPIPWHGIJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c1-10-6-12(7-11(2)14(10)17)18-8-13-9-19-15(20-13)16(3,4)5/h6-7,9,18H,8H2,1-5H3.
What are the key properties of 4-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline?
4-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline has a molecular weight of 353.33 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline is sourced from PubChem (CID 107571706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).