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

C25H22F3N3OS — CID 25117810

IUPACN-[4-[3-(4-methylphenoxy)propyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCc1ccc(OCCCc2ccc(Nc3nc(-c4cccnc4)cs3)cc2C(F)(F)F)cc1
InChIInChI=1S/C25H22F3N3OS/c1-17-6-10-21(11-7-17)32-13-3-5-18-8-9-20(14-22(18)25(26,27)28)30-24-31-23(16-33-24)19-4-2-12-29-15-19/h2,4,6-12,14-16H,3,5,13H2,1H3,(H,30,31)
InChIKeyHDVNOSVKFCJJAQ-UHFFFAOYSA-N
MW469.53 g/mol
LogP7.29
Rot. Bonds8

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

N-[4-[3-(4-methylphenoxy)propyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine (PubChem CID 25117810) has the molecular formula C25H22F3N3OS and a molecular weight of 469.53 g/mol. Its IUPAC name is N-[4-[3-(4-methylphenoxy)propyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[4-[3-(4-methylphenoxy)propyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
PubChem CID25117810
Molecular FormulaC25H22F3N3OS
Molecular Weight469.53 g/mol
Exact Mass469.14
IUPAC NameN-[4-[3-(4-methylphenoxy)propyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCc1ccc(OCCCc2ccc(Nc3nc(-c4cccnc4)cs3)cc2C(F)(F)F)cc1
InChIInChI=1S/C25H22F3N3OS/c1-17-6-10-21(11-7-17)32-13-3-5-18-8-9-20(14-22(18)25(26,27)28)30-24-31-23(16-33-24)19-4-2-12-29-15-19/h2,4,6-12,14-16H,3,5,13H2,1H3,(H,30,31)
InChIKeyHDVNOSVKFCJJAQ-UHFFFAOYSA-N
XLogP7.29
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.53
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-[3-(4-methylphenoxy)propyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[4-[3-(4-methylphenoxy)propyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine (CID 25117810) is N-[4-[3-(4-methylphenoxy)propyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[4-[3-(4-methylphenoxy)propyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[4-[3-(4-methylphenoxy)propyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine is Cc1ccc(OCCCc2ccc(Nc3nc(-c4cccnc4)cs3)cc2C(F)(F)F)cc1.
What is the InChIKey of N-[4-[3-(4-methylphenoxy)propyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The InChIKey is HDVNOSVKFCJJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3OS/c1-17-6-10-21(11-7-17)32-13-3-5-18-8-9-20(14-22(18)25(26,27)28)30-24-31-23(16-33-24)19-4-2-12-29-15-19/h2,4,6-12,14-16H,3,5,13H2,1H3,(H,30,31).
What are the key properties of N-[4-[3-(4-methylphenoxy)propyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
N-[4-[3-(4-methylphenoxy)propyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine has a molecular weight of 469.53 g/mol, XLogP of 7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-methylphenoxy)propyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 25117810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).