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

C22H22ClF3N4O2S — CID 20815267

IUPAC2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]acetamide
SMILESNC(=O)CNCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1
InChIInChI=1S/C22H22ClF3N4O2S/c23-17-6-2-15(3-7-17)12-29-21-30(11-1-10-28-13-20(27)31)19(14-33-21)16-4-8-18(9-5-16)32-22(24,25)26/h2-9,14,28H,1,10-13H2,(H2,27,31)/b29-21-
InChIKeyDNGRBUKUWLTFSG-ANYBSYGZSA-N
MW498.96 g/mol
LogP4.33
Rot. Bonds10

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

2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]acetamide (PubChem CID 20815267) has the molecular formula C22H22ClF3N4O2S and a molecular weight of 498.96 g/mol. Its IUPAC name is 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]acetamide.

Molecular Properties

Compound Name2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]acetamide
PubChem CID20815267
Molecular FormulaC22H22ClF3N4O2S
Molecular Weight498.96 g/mol
Exact Mass498.11
IUPAC Name2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]acetamide
SMILESNC(=O)CNCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1
InChIInChI=1S/C22H22ClF3N4O2S/c23-17-6-2-15(3-7-17)12-29-21-30(11-1-10-28-13-20(27)31)19(14-33-21)16-4-8-18(9-5-16)32-22(24,25)26/h2-9,14,28H,1,10-13H2,(H2,27,31)/b29-21-
InChIKeyDNGRBUKUWLTFSG-ANYBSYGZSA-N
XLogP4.33
TPSA81.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.96
LogP ≤ 54.33
H-Bond Donors ≤ 52
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]acetamide?
The IUPAC name of 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]acetamide (CID 20815267) is 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]acetamide.
What is the SMILES notation for 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]acetamide?
The canonical SMILES for 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]acetamide is NC(=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]acetamide?
The InChIKey is DNGRBUKUWLTFSG-ANYBSYGZSA-N. The full InChI is InChI=1S/C22H22ClF3N4O2S/c23-17-6-2-15(3-7-17)12-29-21-30(11-1-10-28-13-20(27)31)19(14-33-21)16-4-8-18(9-5-16)32-22(24,25)26/h2-9,14,28H,1,10-13H2,(H2,27,31)/b29-21-.
What are the key properties of 2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]acetamide?
2-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]acetamide has a molecular weight of 498.96 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 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]acetamide is sourced from PubChem (CID 20815267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).