1-[4-[3,5-di(butan-2-yl)-4-methoxyphenyl]-1,3-thiazol-2-yl]ethanamine

C20H30N2OS — CID 3919078

IUPAC1-[4-[3,5-di(butan-2-yl)-4-methoxyphenyl]-1,3-thiazol-2-yl]ethanamine
SMILESCCC(C)c1cc(-c2csc(C(C)N)n2)cc(C(C)CC)c1OC
InChIInChI=1S/C20H30N2OS/c1-7-12(3)16-9-15(18-11-24-20(22-18)14(5)21)10-17(13(4)8-2)19(16)23-6/h9-14H,7-8,21H2,1-6H3
InChIKeyCAOKEJDQJQXEPV-UHFFFAOYSA-N
MW346.54 g/mol
LogP5.87
Rot. Bonds7

About 1-[4-[3,5-di(butan-2-yl)-4-methoxyphenyl]-1,3-thiazol-2-yl]ethanamine

1-[4-[3,5-di(butan-2-yl)-4-methoxyphenyl]-1,3-thiazol-2-yl]ethanamine (PubChem CID 3919078) has the molecular formula C20H30N2OS and a molecular weight of 346.54 g/mol. Its IUPAC name is 1-[4-[3,5-di(butan-2-yl)-4-methoxyphenyl]-1,3-thiazol-2-yl]ethanamine.

Molecular Properties

Compound Name1-[4-[3,5-di(butan-2-yl)-4-methoxyphenyl]-1,3-thiazol-2-yl]ethanamine
PubChem CID3919078
Molecular FormulaC20H30N2OS
Molecular Weight346.54 g/mol
Exact Mass346.21
IUPAC Name1-[4-[3,5-di(butan-2-yl)-4-methoxyphenyl]-1,3-thiazol-2-yl]ethanamine
SMILESCCC(C)c1cc(-c2csc(C(C)N)n2)cc(C(C)CC)c1OC
InChIInChI=1S/C20H30N2OS/c1-7-12(3)16-9-15(18-11-24-20(22-18)14(5)21)10-17(13(4)8-2)19(16)23-6/h9-14H,7-8,21H2,1-6H3
InChIKeyCAOKEJDQJQXEPV-UHFFFAOYSA-N
XLogP5.87
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.54
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]ethanamine
CID 5162652
(1S,2S)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-methylbutan-1-amine
CID 67292696
1-[4-(3-tert-butyl-4-ethoxyphenyl)-1,3-thiazol-2-yl]ethanamine
CID 3892662
1-(4-thiophen-3-yl-1,3-thiazol-2-yl)ethanamine
CID 62091887
1-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine
CID 4558716
1-[4-(3,5-ditert-butyl-4-ethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 4569861
1-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethanamine;hydrochloride
CID 120580478
[3-(2-butan-2-yl-1,3-thiazol-4-yl)phenyl]methanamine
CID 63717442
(1R)-1-(4-ethyl-1,3-thiazol-2-yl)ethanamine
CID 42077975
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]butan-1-amine
CID 116967295
2-methoxy-3-methyl-5-(2-methyl-1,3-thiazol-4-yl)aniline
CID 82276097
1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine
CID 4558718

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-di(butan-2-yl)-4-methoxyphenyl]-1,3-thiazol-2-yl]ethanamine?
The IUPAC name of 1-[4-[3,5-di(butan-2-yl)-4-methoxyphenyl]-1,3-thiazol-2-yl]ethanamine (CID 3919078) is 1-[4-[3,5-di(butan-2-yl)-4-methoxyphenyl]-1,3-thiazol-2-yl]ethanamine.
What is the SMILES notation for 1-[4-[3,5-di(butan-2-yl)-4-methoxyphenyl]-1,3-thiazol-2-yl]ethanamine?
The canonical SMILES for 1-[4-[3,5-di(butan-2-yl)-4-methoxyphenyl]-1,3-thiazol-2-yl]ethanamine is CCC(C)c1cc(-c2csc(C(C)N)n2)cc(C(C)CC)c1OC.
What is the InChIKey of 1-[4-[3,5-di(butan-2-yl)-4-methoxyphenyl]-1,3-thiazol-2-yl]ethanamine?
The InChIKey is CAOKEJDQJQXEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2OS/c1-7-12(3)16-9-15(18-11-24-20(22-18)14(5)21)10-17(13(4)8-2)19(16)23-6/h9-14H,7-8,21H2,1-6H3.
What are the key properties of 1-[4-[3,5-di(butan-2-yl)-4-methoxyphenyl]-1,3-thiazol-2-yl]ethanamine?
1-[4-[3,5-di(butan-2-yl)-4-methoxyphenyl]-1,3-thiazol-2-yl]ethanamine has a molecular weight of 346.54 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-di(butan-2-yl)-4-methoxyphenyl]-1,3-thiazol-2-yl]ethanamine is sourced from PubChem (CID 3919078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).