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

C25H29F3N4OS — CID 24896211

IUPACN-[(E)-ethylideneamino]-N-[4-octoxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESC/C=N/N(c1ccc(OCCCCCCCC)c(C(F)(F)F)c1)c1nc(-c2cccnc2)cs1
InChIInChI=1S/C25H29F3N4OS/c1-3-5-6-7-8-9-15-33-23-13-12-20(16-21(23)25(26,27)28)32(30-4-2)24-31-22(18-34-24)19-11-10-14-29-17-19/h4,10-14,16-18H,3,5-9,15H2,1-2H3/b30-4+
InChIKeyLLQKZJNTUHZEDJ-NBRFUFBESA-N
MW490.60 g/mol
LogP8.11
Rot. Bonds12

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

N-[(E)-ethylideneamino]-N-[4-octoxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine (PubChem CID 24896211) has the molecular formula C25H29F3N4OS and a molecular weight of 490.60 g/mol. Its IUPAC name is N-[(E)-ethylideneamino]-N-[4-octoxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-ethylideneamino]-N-[4-octoxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
PubChem CID24896211
Molecular FormulaC25H29F3N4OS
Molecular Weight490.60 g/mol
Exact Mass490.20
IUPAC NameN-[(E)-ethylideneamino]-N-[4-octoxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESC/C=N/N(c1ccc(OCCCCCCCC)c(C(F)(F)F)c1)c1nc(-c2cccnc2)cs1
InChIInChI=1S/C25H29F3N4OS/c1-3-5-6-7-8-9-15-33-23-13-12-20(16-21(23)25(26,27)28)32(30-4-2)24-31-22(18-34-24)19-11-10-14-29-17-19/h4,10-14,16-18H,3,5-9,15H2,1-2H3/b30-4+
InChIKeyLLQKZJNTUHZEDJ-NBRFUFBESA-N
XLogP8.11
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-ethylideneamino]-N-[4-octoxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-ethylideneamino]-N-[4-octoxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine (CID 24896211) is N-[(E)-ethylideneamino]-N-[4-octoxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-ethylideneamino]-N-[4-octoxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-ethylideneamino]-N-[4-octoxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine is C/C=N/N(c1ccc(OCCCCCCCC)c(C(F)(F)F)c1)c1nc(-c2cccnc2)cs1.
What is the InChIKey of N-[(E)-ethylideneamino]-N-[4-octoxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The InChIKey is LLQKZJNTUHZEDJ-NBRFUFBESA-N. The full InChI is InChI=1S/C25H29F3N4OS/c1-3-5-6-7-8-9-15-33-23-13-12-20(16-21(23)25(26,27)28)32(30-4-2)24-31-22(18-34-24)19-11-10-14-29-17-19/h4,10-14,16-18H,3,5-9,15H2,1-2H3/b30-4+.
What are the key properties of N-[(E)-ethylideneamino]-N-[4-octoxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
N-[(E)-ethylideneamino]-N-[4-octoxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine has a molecular weight of 490.60 g/mol, XLogP of 8.11, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-ethylideneamino]-N-[4-octoxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 24896211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).