N-[[2-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

C14H17FN2OS — CID 65096062

IUPACN-[[2-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(-c2ccc(OC)c(F)c2)s1
InChIInChI=1S/C14H17FN2OS/c1-3-6-16-8-11-9-17-14(19-11)10-4-5-13(18-2)12(15)7-10/h4-5,7,9,16H,3,6,8H2,1-2H3
InChIKeyCMGHAXPJBJSPJE-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.46
Rot. Bonds6

About N-[[2-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[2-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 65096062) has the molecular formula C14H17FN2OS and a molecular weight of 280.37 g/mol. Its IUPAC name is N-[[2-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID65096062
Molecular FormulaC14H17FN2OS
Molecular Weight280.37 g/mol
Exact Mass280.10
IUPAC NameN-[[2-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(-c2ccc(OC)c(F)c2)s1
InChIInChI=1S/C14H17FN2OS/c1-3-6-16-8-11-9-17-14(19-11)10-4-5-13(18-2)12(15)7-10/h4-5,7,9,16H,3,6,8H2,1-2H3
InChIKeyCMGHAXPJBJSPJE-UHFFFAOYSA-N
XLogP3.46
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.46
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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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 65096062) is N-[[2-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1cnc(-c2ccc(OC)c(F)c2)s1.
What is the InChIKey of N-[[2-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is CMGHAXPJBJSPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2OS/c1-3-6-16-8-11-9-17-14(19-11)10-4-5-13(18-2)12(15)7-10/h4-5,7,9,16H,3,6,8H2,1-2H3.
What are the key properties of N-[[2-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 280.37 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 65096062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).