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

C23H21F3N4OS2 — CID 58791346

IUPACN-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,3-thiazol-2-amine
SMILESCCCCCOc1ccc(Nc2nc(-c3csc(-c4cccnc4)n3)cs2)cc1C(F)(F)F
InChIInChI=1S/C23H21F3N4OS2/c1-2-3-4-10-31-20-8-7-16(11-17(20)23(24,25)26)28-22-30-19(14-33-22)18-13-32-21(29-18)15-6-5-9-27-12-15/h5-9,11-14H,2-4,10H2,1H3,(H,28,30)
InChIKeyHQSAMIJIGPXPEM-UHFFFAOYSA-N
MW490.58 g/mol
LogP7.66
Rot. Bonds9

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

N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,3-thiazol-2-amine (PubChem CID 58791346) has the molecular formula C23H21F3N4OS2 and a molecular weight of 490.58 g/mol. Its IUPAC name is N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,3-thiazol-2-amine
PubChem CID58791346
Molecular FormulaC23H21F3N4OS2
Molecular Weight490.58 g/mol
Exact Mass490.11
IUPAC NameN-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,3-thiazol-2-amine
SMILESCCCCCOc1ccc(Nc2nc(-c3csc(-c4cccnc4)n3)cs2)cc1C(F)(F)F
InChIInChI=1S/C23H21F3N4OS2/c1-2-3-4-10-31-20-8-7-16(11-17(20)23(24,25)26)28-22-30-19(14-33-22)18-13-32-21(29-18)15-6-5-9-27-12-15/h5-9,11-14H,2-4,10H2,1H3,(H,28,30)
InChIKeyHQSAMIJIGPXPEM-UHFFFAOYSA-N
XLogP7.66
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(2-pyridin-3-yl-1,3-thiazol-4-yl)-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]-4-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,3-thiazol-2-amine?
The IUPAC name of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,3-thiazol-2-amine (CID 58791346) is N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,3-thiazol-2-amine is CCCCCOc1ccc(Nc2nc(-c3csc(-c4cccnc4)n3)cs2)cc1C(F)(F)F.
What is the InChIKey of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,3-thiazol-2-amine?
The InChIKey is HQSAMIJIGPXPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4OS2/c1-2-3-4-10-31-20-8-7-16(11-17(20)23(24,25)26)28-22-30-19(14-33-22)18-13-32-21(29-18)15-6-5-9-27-12-15/h5-9,11-14H,2-4,10H2,1H3,(H,28,30).
What are the key properties of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,3-thiazol-2-amine?
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,3-thiazol-2-amine has a molecular weight of 490.58 g/mol, XLogP of 7.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 58791346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).