4-[3-[4-(2-methylphenoxy)butoxy]phenyl]-1,3-thiazol-2-amine

C20H22N2O2S — CID 28857491

IUPAC4-[3-[4-(2-methylphenoxy)butoxy]phenyl]-1,3-thiazol-2-amine
SMILESCc1ccccc1OCCCCOc1cccc(-c2csc(N)n2)c1
InChIInChI=1S/C20H22N2O2S/c1-15-7-2-3-10-19(15)24-12-5-4-11-23-17-9-6-8-16(13-17)18-14-25-20(21)22-18/h2-3,6-10,13-14H,4-5,11-12H2,1H3,(H2,21,22)
InChIKeyZBMKLTIKUIMWRP-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.94
Rot. Bonds8

About 4-[3-[4-(2-methylphenoxy)butoxy]phenyl]-1,3-thiazol-2-amine

4-[3-[4-(2-methylphenoxy)butoxy]phenyl]-1,3-thiazol-2-amine (PubChem CID 28857491) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 4-[3-[4-(2-methylphenoxy)butoxy]phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[3-[4-(2-methylphenoxy)butoxy]phenyl]-1,3-thiazol-2-amine
PubChem CID28857491
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name4-[3-[4-(2-methylphenoxy)butoxy]phenyl]-1,3-thiazol-2-amine
SMILESCc1ccccc1OCCCCOc1cccc(-c2csc(N)n2)c1
InChIInChI=1S/C20H22N2O2S/c1-15-7-2-3-10-19(15)24-12-5-4-11-23-17-9-6-8-16(13-17)18-14-25-20(21)22-18/h2-3,6-10,13-14H,4-5,11-12H2,1H3,(H2,21,22)
InChIKeyZBMKLTIKUIMWRP-UHFFFAOYSA-N
XLogP4.94
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.94
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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Related Compounds

4-[3-(4-phenoxybutoxy)phenyl]-1,3-thiazol-2-amine
CID 28857485
3-[2-[3-(2-methylphenoxy)propyl]-1,3-thiazol-4-yl]aniline
CID 82154267
3-[2-[2-(2-methylphenoxy)ethyl]-1,3-thiazol-4-yl]aniline
CID 94760676
4-[2-(2-phenoxyethoxy)phenyl]-1,3-thiazol-2-amine
CID 28857922
2-[3-(2-amino-1,3-thiazol-4-yl)phenoxy]-N-propylacetamide
CID 28857519
4-[6-(3-methoxyphenyl)-2-methyl-3-pyridinyl]-1,3-thiazol-2-amine
CID 82452981
2-[3-(2-amino-1,3-thiazol-4-yl)phenoxy]-N-(2,6-diethylphenyl)acetamide
CID 28857104
2-[3-(2-amino-1,3-thiazol-4-yl)phenoxy]-N-(2-methoxy-5-methylphenyl)acetamide
CID 28857238
4-(3-cyclopropyloxyphenyl)-1,3-thiazol-2-amine
CID 154668725
4-[3-(2-methoxypyrimidin-5-yl)phenyl]-1,3-thiazol-2-amine
CID 155410103
2-methyl-4-[2-(2-methylphenoxy)ethoxy]aniline
CID 39359285
4-[2-(3-aminopropoxy)phenyl]-1,3-thiazol-2-amine
CID 28857982

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-methylphenoxy)butoxy]phenyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[3-[4-(2-methylphenoxy)butoxy]phenyl]-1,3-thiazol-2-amine (CID 28857491) is 4-[3-[4-(2-methylphenoxy)butoxy]phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[3-[4-(2-methylphenoxy)butoxy]phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[3-[4-(2-methylphenoxy)butoxy]phenyl]-1,3-thiazol-2-amine is Cc1ccccc1OCCCCOc1cccc(-c2csc(N)n2)c1.
What is the InChIKey of 4-[3-[4-(2-methylphenoxy)butoxy]phenyl]-1,3-thiazol-2-amine?
The InChIKey is ZBMKLTIKUIMWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-15-7-2-3-10-19(15)24-12-5-4-11-23-17-9-6-8-16(13-17)18-14-25-20(21)22-18/h2-3,6-10,13-14H,4-5,11-12H2,1H3,(H2,21,22).
What are the key properties of 4-[3-[4-(2-methylphenoxy)butoxy]phenyl]-1,3-thiazol-2-amine?
4-[3-[4-(2-methylphenoxy)butoxy]phenyl]-1,3-thiazol-2-amine has a molecular weight of 354.48 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-methylphenoxy)butoxy]phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 28857491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).