1-[4-(3,5-ditert-butyl-4-ethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine

C22H34N2OS — CID 4569861

IUPAC1-[4-(3,5-ditert-butyl-4-ethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine
SMILESCCOc1c(C(C)(C)C)cc(-c2csc(C(C)NC)n2)cc1C(C)(C)C
InChIInChI=1S/C22H34N2OS/c1-10-25-19-16(21(3,4)5)11-15(12-17(19)22(6,7)8)18-13-26-20(24-18)14(2)23-9/h11-14,23H,10H2,1-9H3
InChIKeyMNAPKHXWCSNEAN-UHFFFAOYSA-N
MW374.59 g/mol
LogP6.08
Rot. Bonds5

About 1-[4-(3,5-ditert-butyl-4-ethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine

1-[4-(3,5-ditert-butyl-4-ethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine (PubChem CID 4569861) has the molecular formula C22H34N2OS and a molecular weight of 374.59 g/mol. Its IUPAC name is 1-[4-(3,5-ditert-butyl-4-ethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-(3,5-ditert-butyl-4-ethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine
PubChem CID4569861
Molecular FormulaC22H34N2OS
Molecular Weight374.59 g/mol
Exact Mass374.24
IUPAC Name1-[4-(3,5-ditert-butyl-4-ethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine
SMILESCCOc1c(C(C)(C)C)cc(-c2csc(C(C)NC)n2)cc1C(C)(C)C
InChIInChI=1S/C22H34N2OS/c1-10-25-19-16(21(3,4)5)11-15(12-17(19)22(6,7)8)18-13-26-20(24-18)14(2)23-9/h11-14,23H,10H2,1-9H3
InChIKeyMNAPKHXWCSNEAN-UHFFFAOYSA-N
XLogP6.08
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.59
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,5-ditert-butyl-4-ethoxyphenyl)-1,3-thiazol-2-amine
CID 3767969
1-[4-(4-tert-butyl-2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3404523
1-[4-(4-ethoxy-3-fluorophenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3616998
1-[4-(3,5-dichloro-2-ethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3261335
1-[4-(2-ethoxy-5-methylphenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 4308987
1-[4-(4-bromo-2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3906583
1-[4-(3-tert-butyl-4-ethoxyphenyl)-1,3-thiazol-2-yl]ethanamine
CID 3892662
1-[4-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3647690
1-[4-(5-chloro-2-ethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 5239205
1-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 4613320
2,6-ditert-butyl-4-(2-methyl-1,3-thiazol-4-yl)phenol
CID 2742347
1-[4-[3,5-di(butan-2-yl)-4-methoxyphenyl]-1,3-thiazol-2-yl]ethanamine
CID 3919078

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-ditert-butyl-4-ethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine?
The IUPAC name of 1-[4-(3,5-ditert-butyl-4-ethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine (CID 4569861) is 1-[4-(3,5-ditert-butyl-4-ethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine.
What is the SMILES notation for 1-[4-(3,5-ditert-butyl-4-ethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine?
The canonical SMILES for 1-[4-(3,5-ditert-butyl-4-ethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine is CCOc1c(C(C)(C)C)cc(-c2csc(C(C)NC)n2)cc1C(C)(C)C.
What is the InChIKey of 1-[4-(3,5-ditert-butyl-4-ethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine?
The InChIKey is MNAPKHXWCSNEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2OS/c1-10-25-19-16(21(3,4)5)11-15(12-17(19)22(6,7)8)18-13-26-20(24-18)14(2)23-9/h11-14,23H,10H2,1-9H3.
What are the key properties of 1-[4-(3,5-ditert-butyl-4-ethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine?
1-[4-(3,5-ditert-butyl-4-ethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine has a molecular weight of 374.59 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-ditert-butyl-4-ethoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine is sourced from PubChem (CID 4569861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).