N-[[2-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-5-yl]methyl]butan-1-amine

C16H21FN2OS — CID 82423990

IUPACN-[[2-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
SMILESCCCCNCc1cnc(CCOc2ccc(F)cc2)s1
InChIInChI=1S/C16H21FN2OS/c1-2-3-9-18-11-15-12-19-16(21-15)8-10-20-14-6-4-13(17)5-7-14/h4-7,12,18H,2-3,8-11H2,1H3
InChIKeyQYYJBYAQOBCBLB-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.79
Rot. Bonds9

About N-[[2-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-5-yl]methyl]butan-1-amine

N-[[2-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-5-yl]methyl]butan-1-amine (PubChem CID 82423990) has the molecular formula C16H21FN2OS and a molecular weight of 308.42 g/mol. Its IUPAC name is N-[[2-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-5-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[2-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
PubChem CID82423990
Molecular FormulaC16H21FN2OS
Molecular Weight308.42 g/mol
Exact Mass308.14
IUPAC NameN-[[2-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
SMILESCCCCNCc1cnc(CCOc2ccc(F)cc2)s1
InChIInChI=1S/C16H21FN2OS/c1-2-3-9-18-11-15-12-19-16(21-15)8-10-20-14-6-4-13(17)5-7-14/h4-7,12,18H,2-3,8-11H2,1H3
InChIKeyQYYJBYAQOBCBLB-UHFFFAOYSA-N
XLogP3.79
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82423033
N-[[2-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine
CID 82191156
N-[[2-[2-(4-methoxyphenoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82424084
N-[[2-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 82423991
N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82422787
N-[[2-[2-(4-chlorophenoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine
CID 82191171
1-[2-[2-(4-ethylphenoxy)ethyl]-1,3-thiazol-5-yl]-N-methylmethanamine
CID 82191088
N-[[2-[2-(2-ethylphenoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82423840
N-[(2-benzyl-1,3-thiazol-5-yl)methyl]butan-1-amine
CID 82422371
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111532456
N-[[2-[(3-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82423142
N-[[2-[2-(4-methoxyphenoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 82424083

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-5-yl]methyl]butan-1-amine?
The IUPAC name of N-[[2-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-5-yl]methyl]butan-1-amine (CID 82423990) is N-[[2-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-5-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[2-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-5-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[2-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-5-yl]methyl]butan-1-amine is CCCCNCc1cnc(CCOc2ccc(F)cc2)s1.
What is the InChIKey of N-[[2-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-5-yl]methyl]butan-1-amine?
The InChIKey is QYYJBYAQOBCBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2OS/c1-2-3-9-18-11-15-12-19-16(21-15)8-10-20-14-6-4-13(17)5-7-14/h4-7,12,18H,2-3,8-11H2,1H3.
What are the key properties of N-[[2-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-5-yl]methyl]butan-1-amine?
N-[[2-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-5-yl]methyl]butan-1-amine has a molecular weight of 308.42 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-5-yl]methyl]butan-1-amine is sourced from PubChem (CID 82423990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).