N-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]morpholine-4-carboxamide

C25H26ClF3N4O3S — CID 20815482

IUPACN-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]morpholine-4-carboxamide
SMILESO=C(NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1)N1CCOCC1
InChIInChI=1S/C25H26ClF3N4O3S/c26-20-6-2-18(3-7-20)16-31-24-33(11-1-10-30-23(34)32-12-14-35-15-13-32)22(17-37-24)19-4-8-21(9-5-19)36-25(27,28)29/h2-9,17H,1,10-16H2,(H,30,34)/b31-24-
InChIKeyOKPCDJGGGFICFR-QLTSDVKISA-N
MW555.02 g/mol
LogP5.30
Rot. Bonds8

About N-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]morpholine-4-carboxamide

N-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]morpholine-4-carboxamide (PubChem CID 20815482) has the molecular formula C25H26ClF3N4O3S and a molecular weight of 555.02 g/mol. Its IUPAC name is N-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]morpholine-4-carboxamide
PubChem CID20815482
Molecular FormulaC25H26ClF3N4O3S
Molecular Weight555.02 g/mol
Exact Mass554.14
IUPAC NameN-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]morpholine-4-carboxamide
SMILESO=C(NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1)N1CCOCC1
InChIInChI=1S/C25H26ClF3N4O3S/c26-20-6-2-18(3-7-20)16-31-24-33(11-1-10-30-23(34)32-12-14-35-15-13-32)22(17-37-24)19-4-8-21(9-5-19)36-25(27,28)29/h2-9,17H,1,10-16H2,(H,30,34)/b31-24-
InChIKeyOKPCDJGGGFICFR-QLTSDVKISA-N
XLogP5.30
TPSA68.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.02
LogP ≤ 55.30
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 N-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]morpholine-4-carboxamide?
The IUPAC name of N-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]morpholine-4-carboxamide (CID 20815482) is N-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]morpholine-4-carboxamide?
The canonical SMILES for N-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]morpholine-4-carboxamide is O=C(NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1)N1CCOCC1.
What is the InChIKey of N-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]morpholine-4-carboxamide?
The InChIKey is OKPCDJGGGFICFR-QLTSDVKISA-N. The full InChI is InChI=1S/C25H26ClF3N4O3S/c26-20-6-2-18(3-7-20)16-31-24-33(11-1-10-30-23(34)32-12-14-35-15-13-32)22(17-37-24)19-4-8-21(9-5-19)36-25(27,28)29/h2-9,17H,1,10-16H2,(H,30,34)/b31-24-.
What are the key properties of N-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]morpholine-4-carboxamide?
N-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]morpholine-4-carboxamide has a molecular weight of 555.02 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]morpholine-4-carboxamide is sourced from PubChem (CID 20815482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).