N-[4-pentoxy-3-(trifluoromethyl)phenyl]-5-phenyl-1,3-thiazol-2-amine

C21H21F3N2OS — CID 58791513

IUPACN-[4-pentoxy-3-(trifluoromethyl)phenyl]-5-phenyl-1,3-thiazol-2-amine
SMILESCCCCCOc1ccc(Nc2ncc(-c3ccccc3)s2)cc1C(F)(F)F
InChIInChI=1S/C21H21F3N2OS/c1-2-3-7-12-27-18-11-10-16(13-17(18)21(22,23)24)26-20-25-14-19(28-20)15-8-5-4-6-9-15/h4-6,8-11,13-14H,2-3,7,12H2,1H3,(H,25,26)
InChIKeyFWOOMNQKDFZDTK-UHFFFAOYSA-N
MW406.47 g/mol
LogP7.14
Rot. Bonds8

About N-[4-pentoxy-3-(trifluoromethyl)phenyl]-5-phenyl-1,3-thiazol-2-amine

N-[4-pentoxy-3-(trifluoromethyl)phenyl]-5-phenyl-1,3-thiazol-2-amine (PubChem CID 58791513) has the molecular formula C21H21F3N2OS and a molecular weight of 406.47 g/mol. Its IUPAC name is N-[4-pentoxy-3-(trifluoromethyl)phenyl]-5-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[4-pentoxy-3-(trifluoromethyl)phenyl]-5-phenyl-1,3-thiazol-2-amine
PubChem CID58791513
Molecular FormulaC21H21F3N2OS
Molecular Weight406.47 g/mol
Exact Mass406.13
IUPAC NameN-[4-pentoxy-3-(trifluoromethyl)phenyl]-5-phenyl-1,3-thiazol-2-amine
SMILESCCCCCOc1ccc(Nc2ncc(-c3ccccc3)s2)cc1C(F)(F)F
InChIInChI=1S/C21H21F3N2OS/c1-2-3-7-12-27-18-11-10-16(13-17(18)21(22,23)24)26-20-25-14-19(28-20)15-8-5-4-6-9-15/h4-6,8-11,13-14H,2-3,7,12H2,1H3,(H,25,26)
InChIKeyFWOOMNQKDFZDTK-UHFFFAOYSA-N
XLogP7.14
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.47
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-pentoxy-3-(trifluoromethyl)phenyl]-5-phenyl-1,3-thiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-5-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-5-phenyl-1,3-thiazol-2-amine (CID 58791513) is N-[4-pentoxy-3-(trifluoromethyl)phenyl]-5-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[4-pentoxy-3-(trifluoromethyl)phenyl]-5-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[4-pentoxy-3-(trifluoromethyl)phenyl]-5-phenyl-1,3-thiazol-2-amine is CCCCCOc1ccc(Nc2ncc(-c3ccccc3)s2)cc1C(F)(F)F.
What is the InChIKey of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-5-phenyl-1,3-thiazol-2-amine?
The InChIKey is FWOOMNQKDFZDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2OS/c1-2-3-7-12-27-18-11-10-16(13-17(18)21(22,23)24)26-20-25-14-19(28-20)15-8-5-4-6-9-15/h4-6,8-11,13-14H,2-3,7,12H2,1H3,(H,25,26).
What are the key properties of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-5-phenyl-1,3-thiazol-2-amine?
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-5-phenyl-1,3-thiazol-2-amine has a molecular weight of 406.47 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-pentoxy-3-(trifluoromethyl)phenyl]-5-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 58791513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).