5-cyclopropyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide

C20H22F3N3O2S2 — CID 126582843

About 5-cyclopropyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide

5-cyclopropyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide (PubChem CID 126582843) has the molecular formula C20H22F3N3O2S2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 5-cyclopropyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-cyclopropyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 126582843
• Molecular Formula: C20H22F3N3O2S2
• Molecular Weight: 457.54 g/mol
• Exact Mass: 457.11
• IUPAC Name: 5-cyclopropyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
• SMILES: O=C(NCCCCC(=O)C(F)(F)F)c1nc(-c2nc3c(s2)CCCC3)sc1C1CC1
• InChI: InChI=1S/C20H22F3N3O2S2/c21-20(22,23)14(27)7-3-4-10-24-17(28)15-16(11-8-9-11)30-19(26-15)18-25-12-5-1-2-6-13(12)29-18/h11H,1-10H2,(H,24,28)
• InChIKey: ZUPRHDPCDWVJDA-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 71.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.54
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 5-cyclopropyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide (CID 126582843) is 5-cyclopropyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 5-cyclopropyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 5-cyclopropyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide is O=C(NCCCCC(=O)C(F)(F)F)c1nc(-c2nc3c(s2)CCCC3)sc1C1CC1.

What is the InChIKey of 5-cyclopropyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide?

The InChIKey is ZUPRHDPCDWVJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2S2/c21-20(22,23)14(27)7-3-4-10-24-17(28)15-16(11-8-9-11)30-19(26-15)18-25-12-5-1-2-6-13(12)29-18/h11H,1-10H2,(H,24,28).

What are the key properties of 5-cyclopropyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide?

5-cyclopropyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide has a molecular weight of 457.54 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 126582843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).