4-[[2-(5-butylthiophen-2-yl)-1,3-benzothiazol-6-yl]sulfonyl]-N-hydroxyoxane-4-carboxamide;N-hydroxy-4-[[2-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide

C42H43F5N6O10S5 — CID 159660147

About 4-[[2-(5-butylthiophen-2-yl)-1,3-benzothiazol-6-yl]sulfonyl]-N-hydroxyoxane-4-carboxamide;N-hydroxy-4-[[2-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide

4-[[2-(5-butylthiophen-2-yl)-1,3-benzothiazol-6-yl]sulfonyl]-N-hydroxyoxane-4-carboxamide;N-hydroxy-4-[[2-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide (PubChem CID 159660147) has the molecular formula C42H43F5N6O10S5 and a molecular weight of 1047.16 g/mol. Its IUPAC name is 4-[[2-(5-butylthiophen-2-yl)-1,3-benzothiazol-6-yl]sulfonyl]-N-hydroxyoxane-4-carboxamide;N-hydroxy-4-[[2-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(5-butylthiophen-2-yl)-1,3-benzothiazol-6-yl]sulfonyl]-N-hydroxyoxane-4-carboxamide;N-hydroxy-4-[[2-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide
• PubChem CID: 159660147
• Molecular Formula: C42H43F5N6O10S5
• Molecular Weight: 1047.16 g/mol
• Exact Mass: 1046.16
• IUPAC Name: 4-[[2-(5-butylthiophen-2-yl)-1,3-benzothiazol-6-yl]sulfonyl]-N-hydroxyoxane-4-carboxamide;N-hydroxy-4-[[2-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide
• SMILES: CCCCc1ccc(-c2nc3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3s2)s1.O=C(NO)C1(S(=O)(=O)c2ccc3nc(-c4cnc(CCC(F)(F)C(F)(F)F)cn4)sc3c2)CCOCC1
• InChI: InChI=1S/C21H19F5N4O5S2.C21H24N2O5S3/c22-20(23,21(24,25)26)4-3-12-10-28-15(11-27-12)17-29-14-2-1-13(9-16(14)36-17)37(33,34)19(18(31)30-32)5-7-35-8-6-19;1-2-3-4-14-5-8-17(29-14)19-22-16-7-6-15(13-18(16)30-19)31(26,27)21(20(24)23-25)9-11-28-12-10-21/h1-2,9-11,32H,3-8H2,(H,30,31);5-8,13,25H,2-4,9-12H2,1H3,(H,23,24)
• InChIKey: MSRRVLGQDJSHLH-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 236.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.16
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-butylthiophen-2-yl)-1,3-benzothiazol-6-yl]sulfonyl]-N-hydroxyoxane-4-carboxamide;N-hydroxy-4-[[2-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide?

The IUPAC name of 4-[[2-(5-butylthiophen-2-yl)-1,3-benzothiazol-6-yl]sulfonyl]-N-hydroxyoxane-4-carboxamide;N-hydroxy-4-[[2-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide (CID 159660147) is 4-[[2-(5-butylthiophen-2-yl)-1,3-benzothiazol-6-yl]sulfonyl]-N-hydroxyoxane-4-carboxamide;N-hydroxy-4-[[2-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide.

What is the SMILES notation for 4-[[2-(5-butylthiophen-2-yl)-1,3-benzothiazol-6-yl]sulfonyl]-N-hydroxyoxane-4-carboxamide;N-hydroxy-4-[[2-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide?

The canonical SMILES for 4-[[2-(5-butylthiophen-2-yl)-1,3-benzothiazol-6-yl]sulfonyl]-N-hydroxyoxane-4-carboxamide;N-hydroxy-4-[[2-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide is CCCCc1ccc(-c2nc3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3s2)s1.O=C(NO)C1(S(=O)(=O)c2ccc3nc(-c4cnc(CCC(F)(F)C(F)(F)F)cn4)sc3c2)CCOCC1.

What is the InChIKey of 4-[[2-(5-butylthiophen-2-yl)-1,3-benzothiazol-6-yl]sulfonyl]-N-hydroxyoxane-4-carboxamide;N-hydroxy-4-[[2-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide?

The InChIKey is MSRRVLGQDJSHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N4O5S2.C21H24N2O5S3/c22-20(23,21(24,25)26)4-3-12-10-28-15(11-27-12)17-29-14-2-1-13(9-16(14)36-17)37(33,34)19(18(31)30-32)5-7-35-8-6-19;1-2-3-4-14-5-8-17(29-14)19-22-16-7-6-15(13-18(16)30-19)31(26,27)21(20(24)23-25)9-11-28-12-10-21/h1-2,9-11,32H,3-8H2,(H,30,31);5-8,13,25H,2-4,9-12H2,1H3,(H,23,24).

What are the key properties of 4-[[2-(5-butylthiophen-2-yl)-1,3-benzothiazol-6-yl]sulfonyl]-N-hydroxyoxane-4-carboxamide;N-hydroxy-4-[[2-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide?

4-[[2-(5-butylthiophen-2-yl)-1,3-benzothiazol-6-yl]sulfonyl]-N-hydroxyoxane-4-carboxamide;N-hydroxy-4-[[2-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide has a molecular weight of 1047.16 g/mol, XLogP of 7.91, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(5-butylthiophen-2-yl)-1,3-benzothiazol-6-yl]sulfonyl]-N-hydroxyoxane-4-carboxamide;N-hydroxy-4-[[2-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide is sourced from PubChem (CID 159660147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).