4-[3-(4,4-dimethylpentoxy)-2-methoxyphenyl]-1,3-thiazol-2-amine

C17H24N2O2S — CID 87474347

IUPAC4-[3-(4,4-dimethylpentoxy)-2-methoxyphenyl]-1,3-thiazol-2-amine
SMILESCOc1c(OCCCC(C)(C)C)cccc1-c1csc(N)n1
InChIInChI=1S/C17H24N2O2S/c1-17(2,3)9-6-10-21-14-8-5-7-12(15(14)20-4)13-11-22-16(18)19-13/h5,7-8,11H,6,9-10H2,1-4H3,(H2,18,19)
InChIKeyOYLVEPVHSRUIKW-UHFFFAOYSA-N
MW320.46 g/mol
LogP4.61
Rot. Bonds6

About 4-[3-(4,4-dimethylpentoxy)-2-methoxyphenyl]-1,3-thiazol-2-amine

4-[3-(4,4-dimethylpentoxy)-2-methoxyphenyl]-1,3-thiazol-2-amine (PubChem CID 87474347) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 4-[3-(4,4-dimethylpentoxy)-2-methoxyphenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[3-(4,4-dimethylpentoxy)-2-methoxyphenyl]-1,3-thiazol-2-amine
PubChem CID87474347
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name4-[3-(4,4-dimethylpentoxy)-2-methoxyphenyl]-1,3-thiazol-2-amine
SMILESCOc1c(OCCCC(C)(C)C)cccc1-c1csc(N)n1
InChIInChI=1S/C17H24N2O2S/c1-17(2,3)9-6-10-21-14-8-5-7-12(15(14)20-4)13-11-22-16(18)19-13/h5,7-8,11H,6,9-10H2,1-4H3,(H2,18,19)
InChIKeyOYLVEPVHSRUIKW-UHFFFAOYSA-N
XLogP4.61
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,4-dimethylpentoxy)-2-methoxyphenyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[3-(4,4-dimethylpentoxy)-2-methoxyphenyl]-1,3-thiazol-2-amine (CID 87474347) is 4-[3-(4,4-dimethylpentoxy)-2-methoxyphenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[3-(4,4-dimethylpentoxy)-2-methoxyphenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[3-(4,4-dimethylpentoxy)-2-methoxyphenyl]-1,3-thiazol-2-amine is COc1c(OCCCC(C)(C)C)cccc1-c1csc(N)n1.
What is the InChIKey of 4-[3-(4,4-dimethylpentoxy)-2-methoxyphenyl]-1,3-thiazol-2-amine?
The InChIKey is OYLVEPVHSRUIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-17(2,3)9-6-10-21-14-8-5-7-12(15(14)20-4)13-11-22-16(18)19-13/h5,7-8,11H,6,9-10H2,1-4H3,(H2,18,19).
What are the key properties of 4-[3-(4,4-dimethylpentoxy)-2-methoxyphenyl]-1,3-thiazol-2-amine?
4-[3-(4,4-dimethylpentoxy)-2-methoxyphenyl]-1,3-thiazol-2-amine has a molecular weight of 320.46 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,4-dimethylpentoxy)-2-methoxyphenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 87474347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).