5-benzyl-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide

C20H18F3N3O2S2 — CID 126582837

IUPAC5-benzyl-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1Cc1ccccc1
InChIInChI=1S/C20H18F3N3O2S2/c21-20(22,23)15(27)8-4-5-9-24-17(28)16-14(12-13-6-2-1-3-7-13)30-19(26-16)18-25-10-11-29-18/h1-3,6-7,10-11H,4-5,8-9,12H2,(H,24,28)
InChIKeyJJZFDILZILDRTQ-UHFFFAOYSA-N
MW453.51 g/mol
LogP4.89
Rot. Bonds9

About 5-benzyl-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide

5-benzyl-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide (PubChem CID 126582837) has the molecular formula C20H18F3N3O2S2 and a molecular weight of 453.51 g/mol. Its IUPAC name is 5-benzyl-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-benzyl-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
PubChem CID126582837
Molecular FormulaC20H18F3N3O2S2
Molecular Weight453.51 g/mol
Exact Mass453.08
IUPAC Name5-benzyl-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1Cc1ccccc1
InChIInChI=1S/C20H18F3N3O2S2/c21-20(22,23)15(27)8-4-5-9-24-17(28)16-14(12-13-6-2-1-3-7-13)30-19(26-16)18-25-10-11-29-18/h1-3,6-7,10-11H,4-5,8-9,12H2,(H,24,28)
InChIKeyJJZFDILZILDRTQ-UHFFFAOYSA-N
XLogP4.89
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-benzyl-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide (CID 126582837) is 5-benzyl-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-benzyl-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-benzyl-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide is O=C(NCCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1Cc1ccccc1.
What is the InChIKey of 5-benzyl-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide?
The InChIKey is JJZFDILZILDRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S2/c21-20(22,23)15(27)8-4-5-9-24-17(28)16-14(12-13-6-2-1-3-7-13)30-19(26-16)18-25-10-11-29-18/h1-3,6-7,10-11H,4-5,8-9,12H2,(H,24,28).
What are the key properties of 5-benzyl-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide?
5-benzyl-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide has a molecular weight of 453.51 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 126582837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).