4-ethyl-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine

C16H21FN2OS — CID 58791564

IUPAC4-ethyl-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine
SMILESCCCCCOc1ccc(Nc2nc(CC)cs2)cc1F
InChIInChI=1S/C16H21FN2OS/c1-3-5-6-9-20-15-8-7-13(10-14(15)17)19-16-18-12(4-2)11-21-16/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyVTVVGJZUSZPXRN-UHFFFAOYSA-N
MW308.42 g/mol
LogP5.16
Rot. Bonds8

About 4-ethyl-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine

4-ethyl-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine (PubChem CID 58791564) has the molecular formula C16H21FN2OS and a molecular weight of 308.42 g/mol. Its IUPAC name is 4-ethyl-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-ethyl-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine
PubChem CID58791564
Molecular FormulaC16H21FN2OS
Molecular Weight308.42 g/mol
Exact Mass308.14
IUPAC Name4-ethyl-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine
SMILESCCCCCOc1ccc(Nc2nc(CC)cs2)cc1F
InChIInChI=1S/C16H21FN2OS/c1-3-5-6-9-20-15-8-7-13(10-14(15)17)19-16-18-12(4-2)11-21-16/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyVTVVGJZUSZPXRN-UHFFFAOYSA-N
XLogP5.16
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.16
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 4-ethyl-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-ethyl-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine (CID 58791564) is 4-ethyl-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-ethyl-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-ethyl-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine is CCCCCOc1ccc(Nc2nc(CC)cs2)cc1F.
What is the InChIKey of 4-ethyl-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine?
The InChIKey is VTVVGJZUSZPXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2OS/c1-3-5-6-9-20-15-8-7-13(10-14(15)17)19-16-18-12(4-2)11-21-16/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,19).
What are the key properties of 4-ethyl-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine?
4-ethyl-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine has a molecular weight of 308.42 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 58791564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).