N-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C26H22FN5O5S — CID 3801042

About N-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3801042) has the molecular formula C26H22FN5O5S and a molecular weight of 535.56 g/mol. Its IUPAC name is N-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 3801042
• Molecular Formula: C26H22FN5O5S
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.13
• IUPAC Name: N-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: COc1cc(C(=O)N2CCC(c3nc(C(=O)Nc4ccc(F)c([N+](=O)[O-])c4)cs3)CC2)nc2ccccc12
• InChI: InChI=1S/C26H22FN5O5S/c1-37-23-13-20(29-19-5-3-2-4-17(19)23)26(34)31-10-8-15(9-11-31)25-30-21(14-38-25)24(33)28-16-6-7-18(27)22(12-16)32(35)36/h2-7,12-15H,8-11H2,1H3,(H,28,33)
• InChIKey: FRMDKLSUVJCSKC-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 127.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3801042) is N-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is COc1cc(C(=O)N2CCC(c3nc(C(=O)Nc4ccc(F)c([N+](=O)[O-])c4)cs3)CC2)nc2ccccc12.

What is the InChIKey of N-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is FRMDKLSUVJCSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O5S/c1-37-23-13-20(29-19-5-3-2-4-17(19)23)26(34)31-10-8-15(9-11-31)25-30-21(14-38-25)24(33)28-16-6-7-18(27)22(12-16)32(35)36/h2-7,12-15H,8-11H2,1H3,(H,28,33).

What are the key properties of N-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

N-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 535.56 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluoro-3-nitrophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3801042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).