N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]oxolane-2-carboxamide

C26H28N6O6S — CID 21358486

About N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]oxolane-2-carboxamide

N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]oxolane-2-carboxamide (PubChem CID 21358486) has the molecular formula C26H28N6O6S and a molecular weight of 552.61 g/mol. Its IUPAC name is N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]oxolane-2-carboxamide
• PubChem CID: 21358486
• Molecular Formula: C26H28N6O6S
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.18
• IUPAC Name: N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]oxolane-2-carboxamide
• SMILES: COc1cc(Nc2nc(N)c(-c3nc(-c4cc(NC(=O)C5CCCO5)ccc4C)no3)s2)cc(OC)c1OC
• InChI: InChI=1S/C26H28N6O6S/c1-13-7-8-14(28-24(33)17-6-5-9-37-17)10-16(13)23-31-25(38-32-23)21-22(27)30-26(39-21)29-15-11-18(34-2)20(36-4)19(12-15)35-3/h7-8,10-12,17H,5-6,9,27H2,1-4H3,(H,28,33)(H,29,30)
• InChIKey: LPTTYOFBCRIADQ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 155.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]oxolane-2-carboxamide?

The IUPAC name of N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]oxolane-2-carboxamide (CID 21358486) is N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]oxolane-2-carboxamide.

What is the SMILES notation for N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]oxolane-2-carboxamide?

The canonical SMILES for N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]oxolane-2-carboxamide is COc1cc(Nc2nc(N)c(-c3nc(-c4cc(NC(=O)C5CCCO5)ccc4C)no3)s2)cc(OC)c1OC.

What is the InChIKey of N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]oxolane-2-carboxamide?

The InChIKey is LPTTYOFBCRIADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O6S/c1-13-7-8-14(28-24(33)17-6-5-9-37-17)10-16(13)23-31-25(38-32-23)21-22(27)30-26(39-21)29-15-11-18(34-2)20(36-4)19(12-15)35-3/h7-8,10-12,17H,5-6,9,27H2,1-4H3,(H,28,33)(H,29,30).

What are the key properties of N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]oxolane-2-carboxamide?

N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]oxolane-2-carboxamide has a molecular weight of 552.61 g/mol, XLogP of 4.64, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-4-methylphenyl]oxolane-2-carboxamide is sourced from PubChem (CID 21358486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).