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

C23H26F3N3OS — CID 58791822

IUPACN-[4-octan-2-yloxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCCCCCCC(C)Oc1ccc(Nc2nc(-c3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C23H26F3N3OS/c1-3-4-5-6-8-16(2)30-21-11-10-18(13-19(21)23(24,25)26)28-22-29-20(15-31-22)17-9-7-12-27-14-17/h7,9-16H,3-6,8H2,1-2H3,(H,28,29)
InChIKeyQFPAZYRRSKKFMB-UHFFFAOYSA-N
MW449.54 g/mol
LogP7.71
Rot. Bonds10

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

N-[4-octan-2-yloxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine (PubChem CID 58791822) has the molecular formula C23H26F3N3OS and a molecular weight of 449.54 g/mol. Its IUPAC name is N-[4-octan-2-yloxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[4-octan-2-yloxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
PubChem CID58791822
Molecular FormulaC23H26F3N3OS
Molecular Weight449.54 g/mol
Exact Mass449.17
IUPAC NameN-[4-octan-2-yloxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCCCCCCC(C)Oc1ccc(Nc2nc(-c3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C23H26F3N3OS/c1-3-4-5-6-8-16(2)30-21-11-10-18(13-19(21)23(24,25)26)28-22-29-20(15-31-22)17-9-7-12-27-14-17/h7,9-16H,3-6,8H2,1-2H3,(H,28,29)
InChIKeyQFPAZYRRSKKFMB-UHFFFAOYSA-N
XLogP7.71
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.54
LogP ≤ 57.71
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-octan-2-yloxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[4-octan-2-yloxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine (CID 58791822) is N-[4-octan-2-yloxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[4-octan-2-yloxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[4-octan-2-yloxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine is CCCCCCC(C)Oc1ccc(Nc2nc(-c3cccnc3)cs2)cc1C(F)(F)F.
What is the InChIKey of N-[4-octan-2-yloxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The InChIKey is QFPAZYRRSKKFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3OS/c1-3-4-5-6-8-16(2)30-21-11-10-18(13-19(21)23(24,25)26)28-22-29-20(15-31-22)17-9-7-12-27-14-17/h7,9-16H,3-6,8H2,1-2H3,(H,28,29).
What are the key properties of N-[4-octan-2-yloxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
N-[4-octan-2-yloxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine has a molecular weight of 449.54 g/mol, XLogP of 7.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-octan-2-yloxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 58791822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).