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

C17H23BrN2S — CID 114362506

IUPAC1-[2-(4-bromo-3,5-dimethylphenyl)-4-tert-butyl-1,3-thiazol-5-yl]-N-methylmethanamine
SMILESCNCc1sc(-c2cc(C)c(Br)c(C)c2)nc1C(C)(C)C
InChIInChI=1S/C17H23BrN2S/c1-10-7-12(8-11(2)14(10)18)16-20-15(17(3,4)5)13(21-16)9-19-6/h7-8,19H,9H2,1-6H3
InChIKeyONQDJWXJVLORLZ-UHFFFAOYSA-N
MW367.36 g/mol
LogP5.21
Rot. Bonds3

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

1-[2-(4-bromo-3,5-dimethylphenyl)-4-tert-butyl-1,3-thiazol-5-yl]-N-methylmethanamine (PubChem CID 114362506) has the molecular formula C17H23BrN2S and a molecular weight of 367.36 g/mol. Its IUPAC name is 1-[2-(4-bromo-3,5-dimethylphenyl)-4-tert-butyl-1,3-thiazol-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(4-bromo-3,5-dimethylphenyl)-4-tert-butyl-1,3-thiazol-5-yl]-N-methylmethanamine
PubChem CID114362506
Molecular FormulaC17H23BrN2S
Molecular Weight367.36 g/mol
Exact Mass366.08
IUPAC Name1-[2-(4-bromo-3,5-dimethylphenyl)-4-tert-butyl-1,3-thiazol-5-yl]-N-methylmethanamine
SMILESCNCc1sc(-c2cc(C)c(Br)c(C)c2)nc1C(C)(C)C
InChIInChI=1S/C17H23BrN2S/c1-10-7-12(8-11(2)14(10)18)16-20-15(17(3,4)5)13(21-16)9-19-6/h7-8,19H,9H2,1-6H3
InChIKeyONQDJWXJVLORLZ-UHFFFAOYSA-N
XLogP5.21
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.36
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-3,5-dimethylphenyl)-4-tert-butyl-1,3-thiazol-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-(4-bromo-3,5-dimethylphenyl)-4-tert-butyl-1,3-thiazol-5-yl]-N-methylmethanamine (CID 114362506) is 1-[2-(4-bromo-3,5-dimethylphenyl)-4-tert-butyl-1,3-thiazol-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(4-bromo-3,5-dimethylphenyl)-4-tert-butyl-1,3-thiazol-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(4-bromo-3,5-dimethylphenyl)-4-tert-butyl-1,3-thiazol-5-yl]-N-methylmethanamine is CNCc1sc(-c2cc(C)c(Br)c(C)c2)nc1C(C)(C)C.
What is the InChIKey of 1-[2-(4-bromo-3,5-dimethylphenyl)-4-tert-butyl-1,3-thiazol-5-yl]-N-methylmethanamine?
The InChIKey is ONQDJWXJVLORLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2S/c1-10-7-12(8-11(2)14(10)18)16-20-15(17(3,4)5)13(21-16)9-19-6/h7-8,19H,9H2,1-6H3.
What are the key properties of 1-[2-(4-bromo-3,5-dimethylphenyl)-4-tert-butyl-1,3-thiazol-5-yl]-N-methylmethanamine?
1-[2-(4-bromo-3,5-dimethylphenyl)-4-tert-butyl-1,3-thiazol-5-yl]-N-methylmethanamine has a molecular weight of 367.36 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-3,5-dimethylphenyl)-4-tert-butyl-1,3-thiazol-5-yl]-N-methylmethanamine is sourced from PubChem (CID 114362506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).