2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide

C26H29F3N4O4S — CID 20815302

IUPAC2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide
SMILESCOCC(=O)NCCCn1c(-c2ccc(N3CCOCC3)cc2)cs/c1=N\c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H29F3N4O4S/c1-35-17-24(34)30-11-2-12-33-23(19-3-7-21(8-4-19)32-13-15-36-16-14-32)18-38-25(33)31-20-5-9-22(10-6-20)37-26(27,28)29/h3-10,18H,2,11-17H2,1H3,(H,30,34)/b31-25-
InChIKeyJGBBLDFDKLEUBL-GDWJVWIDSA-N
MW550.60 g/mol
LogP4.34
Rot. Bonds10

About 2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide

2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide (PubChem CID 20815302) has the molecular formula C26H29F3N4O4S and a molecular weight of 550.60 g/mol. Its IUPAC name is 2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide
PubChem CID20815302
Molecular FormulaC26H29F3N4O4S
Molecular Weight550.60 g/mol
Exact Mass550.19
IUPAC Name2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide
SMILESCOCC(=O)NCCCn1c(-c2ccc(N3CCOCC3)cc2)cs/c1=N\c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H29F3N4O4S/c1-35-17-24(34)30-11-2-12-33-23(19-3-7-21(8-4-19)32-13-15-36-16-14-32)18-38-25(33)31-20-5-9-22(10-6-20)37-26(27,28)29/h3-10,18H,2,11-17H2,1H3,(H,30,34)/b31-25-
InChIKeyJGBBLDFDKLEUBL-GDWJVWIDSA-N
XLogP4.34
TPSA77.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.60
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide?
The IUPAC name of 2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide (CID 20815302) is 2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide.
What is the SMILES notation for 2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide?
The canonical SMILES for 2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide is COCC(=O)NCCCn1c(-c2ccc(N3CCOCC3)cc2)cs/c1=N\c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide?
The InChIKey is JGBBLDFDKLEUBL-GDWJVWIDSA-N. The full InChI is InChI=1S/C26H29F3N4O4S/c1-35-17-24(34)30-11-2-12-33-23(19-3-7-21(8-4-19)32-13-15-36-16-14-32)18-38-25(33)31-20-5-9-22(10-6-20)37-26(27,28)29/h3-10,18H,2,11-17H2,1H3,(H,30,34)/b31-25-.
What are the key properties of 2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide?
2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide has a molecular weight of 550.60 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide is sourced from PubChem (CID 20815302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).