N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[(E)-7-(trifluoromethyl)dec-7-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C27H31F3N4O4S — CID 162600336

About N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[(E)-7-(trifluoromethyl)dec-7-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[(E)-7-(trifluoromethyl)dec-7-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 162600336) has the molecular formula C27H31F3N4O4S and a molecular weight of 564.63 g/mol. Its IUPAC name is N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[(E)-7-(trifluoromethyl)dec-7-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[(E)-7-(trifluoromethyl)dec-7-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 162600336
• Molecular Formula: C27H31F3N4O4S
• Molecular Weight: 564.63 g/mol
• Exact Mass: 564.20
• IUPAC Name: N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[(E)-7-(trifluoromethyl)dec-7-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: CC/C=C(\CCCCCC(=O)N1CCC(c2nc(C(=O)Nc3ccc4[nH]c(=O)oc4c3)cs2)CC1)C(F)(F)F
• InChI: InChI=1S/C27H31F3N4O4S/c1-2-6-18(27(28,29)30)7-4-3-5-8-23(35)34-13-11-17(12-14-34)25-32-21(16-39-25)24(36)31-19-9-10-20-22(15-19)38-26(37)33-20/h6,9-10,15-17H,2-5,7-8,11-14H2,1H3,(H,31,36)(H,33,37)/b18-6+
• InChIKey: IHHROKLGMFYTOE-NGYBGAFCSA-N
• XLogP: 6.39
• TPSA: 108.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.63
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[(E)-7-(trifluoromethyl)dec-7-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[(E)-7-(trifluoromethyl)dec-7-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 162600336) is N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[(E)-7-(trifluoromethyl)dec-7-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[(E)-7-(trifluoromethyl)dec-7-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[(E)-7-(trifluoromethyl)dec-7-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is CC/C=C(\CCCCCC(=O)N1CCC(c2nc(C(=O)Nc3ccc4[nH]c(=O)oc4c3)cs2)CC1)C(F)(F)F.

What is the InChIKey of N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[(E)-7-(trifluoromethyl)dec-7-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is IHHROKLGMFYTOE-NGYBGAFCSA-N. The full InChI is InChI=1S/C27H31F3N4O4S/c1-2-6-18(27(28,29)30)7-4-3-5-8-23(35)34-13-11-17(12-14-34)25-32-21(16-39-25)24(36)31-19-9-10-20-22(15-19)38-26(37)33-20/h6,9-10,15-17H,2-5,7-8,11-14H2,1H3,(H,31,36)(H,33,37)/b18-6+.

What are the key properties of N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[(E)-7-(trifluoromethyl)dec-7-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[(E)-7-(trifluoromethyl)dec-7-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 564.63 g/mol, XLogP of 6.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[1-[(E)-7-(trifluoromethyl)dec-7-enoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 162600336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).