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

C27H25N5O5S — CID 3745713

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

2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 3745713) has the molecular formula C27H25N5O5S and a molecular weight of 531.59 g/mol. Its IUPAC name is 2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 3745713
• Molecular Formula: C27H25N5O5S
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.16
• IUPAC Name: 2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide
• SMILES: COc1cc(C(=O)N2CCC(c3nc(C(=O)NCc4ccccc4[N+](=O)[O-])cs3)CC2)nc2ccccc12
• InChI: InChI=1S/C27H25N5O5S/c1-37-24-14-21(29-20-8-4-3-7-19(20)24)27(34)31-12-10-17(11-13-31)26-30-22(16-38-26)25(33)28-15-18-6-2-5-9-23(18)32(35)36/h2-9,14,16-17H,10-13,15H2,1H3,(H,28,33)
• InChIKey: SLPQSNDNEIPWNB-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 127.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	4.56
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 2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide (CID 3745713) is 2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide is COc1cc(C(=O)N2CCC(c3nc(C(=O)NCc4ccccc4[N+](=O)[O-])cs3)CC2)nc2ccccc12.

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

The InChIKey is SLPQSNDNEIPWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O5S/c1-37-24-14-21(29-20-8-4-3-7-19(20)24)27(34)31-12-10-17(11-13-31)26-30-22(16-38-26)25(33)28-15-18-6-2-5-9-23(18)32(35)36/h2-9,14,16-17H,10-13,15H2,1H3,(H,28,33).

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

2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 531.59 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3745713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).