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

C26H24F3N3OS — CID 25117809

IUPACN-[4-[4-(4-methylphenoxy)butyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCc1ccc(OCCCCc2ccc(Nc3nc(-c4cccnc4)cs3)cc2C(F)(F)F)cc1
InChIInChI=1S/C26H24F3N3OS/c1-18-7-11-22(12-8-18)33-14-3-2-5-19-9-10-21(15-23(19)26(27,28)29)31-25-32-24(17-34-25)20-6-4-13-30-16-20/h4,6-13,15-17H,2-3,5,14H2,1H3,(H,31,32)
InChIKeyBFHRFJQXJMRFOI-UHFFFAOYSA-N
MW483.56 g/mol
LogP7.68
Rot. Bonds9

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

N-[4-[4-(4-methylphenoxy)butyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine (PubChem CID 25117809) has the molecular formula C26H24F3N3OS and a molecular weight of 483.56 g/mol. Its IUPAC name is N-[4-[4-(4-methylphenoxy)butyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[4-[4-(4-methylphenoxy)butyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
PubChem CID25117809
Molecular FormulaC26H24F3N3OS
Molecular Weight483.56 g/mol
Exact Mass483.16
IUPAC NameN-[4-[4-(4-methylphenoxy)butyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCc1ccc(OCCCCc2ccc(Nc3nc(-c4cccnc4)cs3)cc2C(F)(F)F)cc1
InChIInChI=1S/C26H24F3N3OS/c1-18-7-11-22(12-8-18)33-14-3-2-5-19-9-10-21(15-23(19)26(27,28)29)31-25-32-24(17-34-25)20-6-4-13-30-16-20/h4,6-13,15-17H,2-3,5,14H2,1H3,(H,31,32)
InChIKeyBFHRFJQXJMRFOI-UHFFFAOYSA-N
XLogP7.68
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 57.68
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-[4-(4-methylphenoxy)butyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[4-[4-(4-methylphenoxy)butyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine (CID 25117809) is N-[4-[4-(4-methylphenoxy)butyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[4-[4-(4-methylphenoxy)butyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[4-[4-(4-methylphenoxy)butyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine is Cc1ccc(OCCCCc2ccc(Nc3nc(-c4cccnc4)cs3)cc2C(F)(F)F)cc1.
What is the InChIKey of N-[4-[4-(4-methylphenoxy)butyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The InChIKey is BFHRFJQXJMRFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3OS/c1-18-7-11-22(12-8-18)33-14-3-2-5-19-9-10-21(15-23(19)26(27,28)29)31-25-32-24(17-34-25)20-6-4-13-30-16-20/h4,6-13,15-17H,2-3,5,14H2,1H3,(H,31,32).
What are the key properties of N-[4-[4-(4-methylphenoxy)butyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
N-[4-[4-(4-methylphenoxy)butyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine has a molecular weight of 483.56 g/mol, XLogP of 7.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-methylphenoxy)butyl]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 25117809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).