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

C23H22F3N3S — CID 58791342

IUPACN-[4-oct-1-ynyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCCCCCCC#Cc1ccc(Nc2nc(-c3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C23H22F3N3S/c1-2-3-4-5-6-7-9-17-11-12-19(14-20(17)23(24,25)26)28-22-29-21(16-30-22)18-10-8-13-27-15-18/h8,10-16H,2-6H2,1H3,(H,28,29)
InChIKeyHNHAJVICKDFGQM-UHFFFAOYSA-N
MW429.51 g/mol
LogP7.29
Rot. Bonds7

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

N-[4-oct-1-ynyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine (PubChem CID 58791342) has the molecular formula C23H22F3N3S and a molecular weight of 429.51 g/mol. Its IUPAC name is N-[4-oct-1-ynyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[4-oct-1-ynyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
PubChem CID58791342
Molecular FormulaC23H22F3N3S
Molecular Weight429.51 g/mol
Exact Mass429.15
IUPAC NameN-[4-oct-1-ynyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCCCCCCC#Cc1ccc(Nc2nc(-c3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C23H22F3N3S/c1-2-3-4-5-6-7-9-17-11-12-19(14-20(17)23(24,25)26)28-22-29-21(16-30-22)18-10-8-13-27-15-18/h8,10-16H,2-6H2,1H3,(H,28,29)
InChIKeyHNHAJVICKDFGQM-UHFFFAOYSA-N
XLogP7.29
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.51
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-octan-2-yloxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58791822
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58791500
N-[4-[(Z)-oct-5-enoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58791229
N-[4-(cyclopropylmethoxy)-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58791691
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine
CID 58791233
N-(6-octoxy-3-pyridinyl)-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58791543
4-(6-fluoro-3-pyridinyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58791211
1-bromo-4-nitro-2-(trifluoromethyl)benzene;2-bromo-1-pyridin-3-ylethanone;deuterio(fluoro)methane;deuterio-iodo-tritiomethane;5-fluoro-N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;methane;4-nitro-1-oct-1-ynyl-2-(trifluoromethyl)benzene;4-octyl-3-(trifluoromethyl)aniline;N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;[4-octyl-3-(trifluoromethyl)phenyl]thiourea;oct-1-yne;hydrobromide
CID 161444252
N,4-dipyridin-3-yl-1,3-thiazol-2-amine
CID 2215784
N-[2-methyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58791198
4-(1-hydroxypyridin-1-ium-3-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 143328657
N-(3,5-dimethylphenyl)-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58910456

Frequently Asked Questions

What is the IUPAC name of N-[4-oct-1-ynyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[4-oct-1-ynyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine (CID 58791342) is N-[4-oct-1-ynyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[4-oct-1-ynyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[4-oct-1-ynyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine is CCCCCCC#Cc1ccc(Nc2nc(-c3cccnc3)cs2)cc1C(F)(F)F.
What is the InChIKey of N-[4-oct-1-ynyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The InChIKey is HNHAJVICKDFGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3S/c1-2-3-4-5-6-7-9-17-11-12-19(14-20(17)23(24,25)26)28-22-29-21(16-30-22)18-10-8-13-27-15-18/h8,10-16H,2-6H2,1H3,(H,28,29).
What are the key properties of N-[4-oct-1-ynyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
N-[4-oct-1-ynyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine has a molecular weight of 429.51 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oct-1-ynyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 58791342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).