2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N,N-diethylacetamide

C26H30ClF3N4O2S — CID 20815273

IUPAC2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CNCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1
InChIInChI=1S/C26H30ClF3N4O2S/c1-3-33(4-2)24(35)17-31-14-5-15-34-23(20-8-12-22(13-9-20)36-26(28,29)30)18-37-25(34)32-16-19-6-10-21(27)11-7-19/h6-13,18,31H,3-5,14-17H2,1-2H3/b32-25-
InChIKeyBNEHLKXRDUTEDI-MKCFTUBBSA-N
MW555.07 g/mol
LogP5.72
Rot. Bonds12

About 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N,N-diethylacetamide

2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N,N-diethylacetamide (PubChem CID 20815273) has the molecular formula C26H30ClF3N4O2S and a molecular weight of 555.07 g/mol. Its IUPAC name is 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N,N-diethylacetamide
PubChem CID20815273
Molecular FormulaC26H30ClF3N4O2S
Molecular Weight555.07 g/mol
Exact Mass554.17
IUPAC Name2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CNCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1
InChIInChI=1S/C26H30ClF3N4O2S/c1-3-33(4-2)24(35)17-31-14-5-15-34-23(20-8-12-22(13-9-20)36-26(28,29)30)18-37-25(34)32-16-19-6-10-21(27)11-7-19/h6-13,18,31H,3-5,14-17H2,1-2H3/b32-25-
InChIKeyBNEHLKXRDUTEDI-MKCFTUBBSA-N
XLogP5.72
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.07
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N,N-diethylacetamide?
The IUPAC name of 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N,N-diethylacetamide (CID 20815273) is 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N,N-diethylacetamide.
What is the SMILES notation for 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N,N-diethylacetamide?
The canonical SMILES for 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N,N-diethylacetamide is CCN(CC)C(=O)CNCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N,N-diethylacetamide?
The InChIKey is BNEHLKXRDUTEDI-MKCFTUBBSA-N. The full InChI is InChI=1S/C26H30ClF3N4O2S/c1-3-33(4-2)24(35)17-31-14-5-15-34-23(20-8-12-22(13-9-20)36-26(28,29)30)18-37-25(34)32-16-19-6-10-21(27)11-7-19/h6-13,18,31H,3-5,14-17H2,1-2H3/b32-25-.
What are the key properties of 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N,N-diethylacetamide?
2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N,N-diethylacetamide has a molecular weight of 555.07 g/mol, XLogP of 5.72, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]-N,N-diethylacetamide is sourced from PubChem (CID 20815273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).