N-(2-amino-5-propan-2-ylphenyl)-5-[(E)-2-nitro-1-(4-propan-2-ylanilino)ethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

C27H32N6O3S — CID 25231100

About N-(2-amino-5-propan-2-ylphenyl)-5-[(E)-2-nitro-1-(4-propan-2-ylanilino)ethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

N-(2-amino-5-propan-2-ylphenyl)-5-[(E)-2-nitro-1-(4-propan-2-ylanilino)ethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 25231100) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is N-(2-amino-5-propan-2-ylphenyl)-5-[(E)-2-nitro-1-(4-propan-2-ylanilino)ethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-amino-5-propan-2-ylphenyl)-5-[(E)-2-nitro-1-(4-propan-2-ylanilino)ethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• PubChem CID: 25231100
• Molecular Formula: C27H32N6O3S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.23
• IUPAC Name: N-(2-amino-5-propan-2-ylphenyl)-5-[(E)-2-nitro-1-(4-propan-2-ylanilino)ethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• SMILES: CC(C)c1ccc(N/C(=C\[N+](=O)[O-])N2CCc3nc(C(=O)Nc4cc(C(C)C)ccc4N)sc3C2)cc1
• InChI: InChI=1S/C27H32N6O3S/c1-16(2)18-5-8-20(9-6-18)29-25(15-33(35)36)32-12-11-22-24(14-32)37-27(31-22)26(34)30-23-13-19(17(3)4)7-10-21(23)28/h5-10,13,15-17,29H,11-12,14,28H2,1-4H3,(H,30,34)/b25-15+
• InChIKey: UWLOZRGLXIUGQT-MFKUBSTISA-N
• XLogP: 5.77
• TPSA: 126.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-propan-2-ylphenyl)-5-[(E)-2-nitro-1-(4-propan-2-ylanilino)ethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The IUPAC name of N-(2-amino-5-propan-2-ylphenyl)-5-[(E)-2-nitro-1-(4-propan-2-ylanilino)ethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 25231100) is N-(2-amino-5-propan-2-ylphenyl)-5-[(E)-2-nitro-1-(4-propan-2-ylanilino)ethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

What is the SMILES notation for N-(2-amino-5-propan-2-ylphenyl)-5-[(E)-2-nitro-1-(4-propan-2-ylanilino)ethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The canonical SMILES for N-(2-amino-5-propan-2-ylphenyl)-5-[(E)-2-nitro-1-(4-propan-2-ylanilino)ethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is CC(C)c1ccc(N/C(=C\[N+](=O)[O-])N2CCc3nc(C(=O)Nc4cc(C(C)C)ccc4N)sc3C2)cc1.

What is the InChIKey of N-(2-amino-5-propan-2-ylphenyl)-5-[(E)-2-nitro-1-(4-propan-2-ylanilino)ethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The InChIKey is UWLOZRGLXIUGQT-MFKUBSTISA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-16(2)18-5-8-20(9-6-18)29-25(15-33(35)36)32-12-11-22-24(14-32)37-27(31-22)26(34)30-23-13-19(17(3)4)7-10-21(23)28/h5-10,13,15-17,29H,11-12,14,28H2,1-4H3,(H,30,34)/b25-15+.

What are the key properties of N-(2-amino-5-propan-2-ylphenyl)-5-[(E)-2-nitro-1-(4-propan-2-ylanilino)ethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

N-(2-amino-5-propan-2-ylphenyl)-5-[(E)-2-nitro-1-(4-propan-2-ylanilino)ethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 520.66 g/mol, XLogP of 5.77, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-5-propan-2-ylphenyl)-5-[(E)-2-nitro-1-(4-propan-2-ylanilino)ethenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 25231100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).